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System mit linear angeordneten H-Atomen

Bei einem solchen System ist es sinnvoll (wie noch gezeigt werden wird), ein Kette mit gerader und ungerader Zahl von H-Atomen zu unterscheiden. Man kann dann untersuchen, wie das 1-Elektronensystem aussieht (Symmetrie-Eigenschaften; Vergleich mit Elektron im 1-dimensionalen Potenzialkasten und Hückel) und was passiert, wenn ein zweites Elektron dazu kommt (mit antiparalellem und parallelem Spin). Weiterhin: Abhängigkeit vom Basissatz, vom interatomaren Abstand, von post-HF-Methoden, angeregte Zustände, längstwelliger Absorptionsübergang; Vergleich mit cyclischem System.

Geradzahlige Kette: H4, H6, H8, Vergleich

Ungeradzahlige Kette: H3, H5, H7, Vergleich

Lineares H3: H32+, H3+,

                   

STO-6G, 31G, 311G,

Input

!
! H3 2plus
!
$CONTRL SCFTYP=ROHF MULT=2 ICHARG=2 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 2plus
CNH 2

H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END

Output

ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
H 1.0 0.0000000000 0.0000000000 0.0000000000
H 1.0 0.0000000000 -1.8897259877 0.0000000000
H 1.0 0.0000000000 1.8897259877 0.0000000000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY

SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS

H

1 S 1 35.523221 0.095030 ( 0.009164)
1 S 2 6.513144 0.143430 ( 0.049361)
1 S 3 1.822143 0.188385 ( 0.168538)
1 S 4 0.625955 0.185857 ( 0.370563)
1 S 5 0.243077 0.102760 ( 0.416492)
1 S 6 0.100112 0.016532 ( 0.130334)
TOTAL NUMBER OF SHELLS = 3
TOTAL NUMBER OF BASIS FUNCTIONS = 3
NUMBER OF ELECTRONS = 1
CHARGE OF MOLECULE = 2
STATE MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1
NUMBER OF OCCUPIED ORBITALS (BETA ) = 0
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 1.3229431231
--------------------
ROHF SCF CALCULATION
--------------------

NUCLEAR ENERGY = 1.3229431231
MAXIT = 30 NPUNCH= 2 MULT= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F
DENSITY CONV= 1.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -0.5000 0.5000 1.5000
BETA 1.5000 0.5000 -0.5000
MEMORY REQUIRED FOR UHF/ROHF STEP= 8126 WORDS.

ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -0.209307551 -0.209307551 0.158256476 0.000000000
2 1 -0.230397627 -0.021090076 0.061028503 0.000000000
3 2 -0.232985377 -0.002587750 0.021955840 0.000000000
4 3 -0.233302616 -0.000317239 0.007754881 0.000000000
5 0 -0.233341503 -0.000038887 0.004190677 0.000000000
6 1 -0.233346935 -0.000005433 0.000000846 0.000000000
7 2 -0.233346935 0.000000000 0.000000296 0.000000000

-----------------
DENSITY CONVERGED
-----------------

FINAL ENERGY IS -0.2333469352 AFTER 7 ITERATIONS
 --------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------

------------
EIGENVECTORS
------------

                1          2         3
             -1.5563    -0.7970   -0.3007
                AG         BU        AG
 1 H 1 S    0.723161   0.000000   1.124653
 2 H 2 S    0.241262   0.753737  -0.860226
 3 H 3 S    0.241262  -0.753737  -0.860226

MO1                                           MO2                                       MO3
   
...... END OF ROHF CALCULATION ......

-------------------------------
properties for the ROHF density
-------------------------------

-----------------
ENERGY COMPONENTS
-----------------

WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -1.5562900583
TWO ELECTRON ENERGY = 0.0000000000
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -0.2333469352

ELECTRON-ELECTRON POTENTIAL ENERGY = 0.0000000000
NUCLEUS-ELECTRON POTENTIAL ENERGY = -2.1242824452
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -0.8013393221
TOTAL KINETIC ENERGY = 0.5679923869
VIRIAL RATIO (V/T) = 1.4108275756
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------

MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

      1
 1.000000

 1 0.696294
 2 0.151853
 3 0.151853

ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
 ATOM   MULL.POP.   LOW.POP.
 1 H    0.696294    0.636499
 2 H    0.151853    0.181750
 3 H    0.151853    0.181750

----- POPULATIONS IN EACH AO -----
            MULLIKEN   LOWDIN
 1 H 1 S    0.69629    0.63650
 2 H 2 S    0.15185    0.18175
 3 H 3 S    0.15185    0.18175

----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

          1           2          3

 1    0.5229620
 2    0.0866661   0.0582075
 3    0.0866661   0.0069793   0.0582075

TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM    MULL.POP.   CHARGE     LOW.POP.    CHARGE
 1 H    0.696294   0.303706    0.636499   0.363501
 2 H    0.151853   0.848147    0.181750   0.818250
 3 H    0.151853   0.848147    0.181750   0.818250

       

-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------

BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.000 0.211 1 3 1.000 0.211

TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.908 0.423 0.485
2 H 0.281 0.258 0.023
3 H 0.281 0.258 0.023

ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------

1 H 1.0 0.3197576
2 H 1.0 0.0540413
3 H 1.0 0.0540413

---------------------
ELECTROSTATIC MOMENTS
---------------------

POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 2.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......

Basissatz: 31G

Input

!
! H3 2plus
!
$CONTRL SCFTYP=ROHF MULT=2 ICHARG=2 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 2plus
CNH 2

H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
 

Output

SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS

H

1 S 1 18.731137 0.214935 ( 0.033495)
1 S 2 2.825394 0.364571 ( 0.234727)
1 S 3 0.640122 0.415051 ( 0.813757)

2 S 4 0.161278 0.181381 ( 1.000000)

H

5 S 5 18.731137 0.214935 ( 0.033495)
5 S 6 2.825394 0.364571 ( 0.234727)
5 S 7 0.640122 0.415051 ( 0.813757)

6 S 8 0.161278 0.181381 ( 1.000000)

TOTAL NUMBER OF SHELLS = 6
TOTAL NUMBER OF BASIS FUNCTIONS = 6
NUMBER OF ELECTRONS = 1
CHARGE OF MOLECULE = 2
STATE MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1
NUMBER OF OCCUPIED ORBITALS (BETA ) = 0
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 1.3229431231
--------------------
ROHF SCF CALCULATION
--------------------

NUCLEAR ENERGY = 1.3229431231
MAXIT = 30 NPUNCH= 2 MULT= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F
DENSITY CONV= 1.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -0.5000 0.5000 1.5000
BETA 1.5000 0.5000 -0.5000
MEMORY REQUIRED FOR UHF/ROHF STEP= 8387 WORDS.

ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -0.211165659 -0.211165659 0.082125304 0.000000000
2 1 -0.238826281 -0.027660621 0.030501049 0.000000000
3 2 -0.241997206 -0.003170925 0.010977472 0.000000000
4 3 -0.242379988 -0.000382782 0.003859741 0.000000000
5 0 -0.242427115 -0.000047127 0.002070718 0.000000000
6 1 -0.242433788 -0.000006673 0.000010894 0.000000000
7 2 -0.242433788 0.000000000 0.000003250 0.000000000
8 3 -0.242433788 0.000000000 0.000000980 0.000000000

-----------------
DENSITY CONVERGED
-----------------

FINAL ENERGY IS -0.2424337880 AFTER 8 ITERATIONS

--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------

------------
EIGENVECTORS
------------

1 2 3 4 5
-1.5654 -0.8000 -0.4292 0.1203 0.2531
AG BU AG AG BU
1 H 1 S 0.493207 0.000000 0.402108 -0.649317 0.000000
2 H 1 S 0.430475 0.000000 1.573537 1.044864 0.000000
3 H 2 S 0.216888 0.388991 -0.233523 -0.694531 -0.880978
4 H 2 S -0.024076 0.465276 -1.158349 0.244762 1.063024
5 H 3 S 0.216888 -0.388991 -0.233523 -0.694531 0.880978
6 H 3 S -0.024076 -0.465276 -1.158349 0.244762 -1.063024

6
0.3647
AG
1 H 1 S -1.101576
2 H 1 S 2.596889
3 H 2 S 0.562495
4 H 2 S -1.473378
5 H 3 S 0.562495
6 H 3 S -1.473378
...... END OF ROHF CALCULATION ......
-------------------------------
properties for the ROHF density
-------------------------------

-----------------
ENERGY COMPONENTS
-----------------

WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -1.5653769111
TWO ELECTRON ENERGY = 0.0000000000
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -0.2424337880

ELECTRON-ELECTRON POTENTIAL ENERGY = 0.0000000000
NUCLEUS-ELECTRON POTENTIAL ENERGY = -2.2272921681
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -0.9043490450
TOTAL KINETIC ENERGY = 0.6619152569
VIRIAL RATIO (V/T) = 1.3662610666
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------

MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

1

1.000000

1 0.813844
2 0.093078
3 0.093078

ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 0.813844 0.654798
2 H 0.093078 0.172601
3 H 0.093078 0.172601

----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.42743 0.38424
2 H 1 S 0.38641 0.27056
3 H 2 S 0.10894 0.08907
4 H 2 S -0.01586 0.08353
5 H 3 S 0.10894 0.08907
6 H 3 S -0.01586 0.08353

----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

1 2 3

1 0.7080904
2 0.0528767 0.0407450
3 0.0528767 -0.0005437 0.0407450

TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.813844 0.186156 0.654798 0.345202
2 H 0.093078 0.906922 0.172601 0.827399
3 H 0.093078 0.906922 0.172601 0.827399

-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------

BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.000 0.152 1 3 1.000 0.152

TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.965 0.303 0.662
2 H 0.177 0.169 0.009
3 H 0.177 0.169 0.009

ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------

1 H 1.0 0.3387307
2 H 1.0 0.0759724
3 H 1.0 0.0759724

---------------------
ELECTROSTATIC MOMENTS
---------------------

POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 2.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......

Absorption

 

H3+, S0

!
! H3 plus S0
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 plus
CNH 2

H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END

Output

ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -1.189979188 -1.189979188 0.121209257 0.000000000
2 1 0 -1.195764362 -0.005785174 0.017147463 0.000000000
3 2 0 -1.195870588 -0.000106226 0.002347024 0.000000000
4 3 0 -1.195872556 -0.000001968 0.000319930 0.000000000
5 4 0 -1.195872592 -0.000000037 0.000043587 0.000000000
6 5 0 -1.195872593 -0.000000001 0.000005938 0.000000000
7 6 0 -1.195872593 0.000000000 0.000000809 0.000000000

-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)

FINAL ENERGY IS -1.1958725929 AFTER 7 ITERATIONS

------------
EIGENVECTORS
------------

               1          2          3
             -0.9742    -0.3372    0.2628
               AG         BU         AG
 1 H 1 S    0.583362   0.000000   1.203119
 2 H 2 S    0.342482   0.753737  -0.825168
 3 H 3 S    0.342482  -0.753737  -0.825168

MO1                                               MO2                                       MO3
   
...... END OF RHF CALCULATION ......
------------------------------
properties for the RHF density
------------------------------

-----------------
ENERGY COMPONENTS
-----------------

WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -3.0892028447
TWO ELECTRON ENERGY = 0.5703871288
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -1.1958725929

ELECTRON-ELECTRON POTENTIAL ENERGY = 0.5703871288
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.1459689230
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.2526386712
TOTAL KINETIC ENERGY = 1.0567660783
VIRIAL RATIO (V/T) = 2.1316341596
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------

MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

          1
      2.000000

 1    1.077596
 2    0.461202
 3    0.461202

----- POPULATIONS IN EACH AO -----
            MULLIKEN   LOWDIN
 1 H 1 S    1.07760    1.03656
 2 H 2 S    0.46120    0.48172
 3 H 3 S    0.46120    0.48172

----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

1 2 3

1 0.6806230
2 0.1984864 0.2345878
3 0.1984864 0.0281278 0.2345878

TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM    MULL.POP.   CHARGE     LOW.POP.    CHARGE
 1 H    1.077596  -0.077596    1.036561  -0.036561
 2 H    0.461202   0.538798    0.481720   0.518280
 3 H    0.461202   0.538798    0.481720   0.518280

       

-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------

BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.000 0.497 1 3 1.000 0.497 2 3 2.000 0.213

TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.994 0.994 0.000
2 H 0.710 0.710 0.000
3 H 0.710 0.710 0.000

---------------------
ELECTROSTATIC MOMENTS
---------------------

POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......

Basissatz: 31G

Input

!
! H3 plus, S0
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 plus, S0
CNH 2

H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
 

Output

-------------------
RHF SCF CALCULATION
-------------------

NUCLEAR ENERGY = 1.3229431231
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F
DENSITY CONV= 1.00E-05
MEMORY REQUIRED FOR RHF STEP= 7833 WORDS.

ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -1.185975441 -1.185975441 0.151621963 0.000000000
2 1 0 -1.197309728 -0.011334287 0.049167811 0.000000000
3 2 0 -1.197845908 -0.000536180 0.013019482 0.000000000
4 3 0 -1.197874948 -0.000029039 0.003263736 0.000000000
5 0 0 -1.197876582 -0.000001635 0.001096250 0.000000000
6 1 0 -1.197876681 -0.000000099 0.000025853 0.000000000
7 2 0 -1.197876682 0.000000000 0.000006010 0.000000000
8 3 0 -1.197876682 0.000000000 0.000001418 0.000000000

-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)

FINAL ENERGY IS -1.1978766815 AFTER 8 ITERATIONS

------------
EIGENVECTORS
------------

1 2 3 4 5
-0.9763 -0.3762 -0.0243 0.5543 0.6496
AG BU AG AG BU
1 H 1 S 0.341745 0.000000 0.269511 -0.549991 0.000000
2 H 1 S 0.415256 0.000000 2.026597 0.831470 0.000000
3 H 2 S 0.221469 0.304732 -0.089585 -0.766717 -0.913551
4 H 2 S 0.073652 0.562835 -1.399332 0.334816 1.014751
5 H 3 S 0.221469 -0.304732 -0.089585 -0.766717 0.913551
6 H 3 S 0.073652 -0.562835 -1.399332 0.334816 -1.014751

6
0.8791
AG
1 H 1 S -1.244230
2 H 1 S 2.350750
3 H 2 S 0.505390
4 H 2 S -1.223701
5 H 3 S 0.505390
6 H 3 S -1.223701
...... END OF RHF CALCULATION ......

CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%


------------------------------
properties for the RHF density
------------------------------

-----------------
ENERGY COMPONENTS
-----------------

WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -3.0889709844
TWO ELECTRON ENERGY = 0.5681511798
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -1.1978766815

ELECTRON-ELECTRON POTENTIAL ENERGY = 0.5681511798
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.1123127675
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.2212184646
TOTAL KINETIC ENERGY = 1.0233417830
VIRIAL RATIO (V/T) = 2.1705538671
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------

MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

1

2.000000

1 1.313455
2 0.343273
3 0.343273

----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.53856 0.50792
2 H 1 S 0.77490 0.58246
3 H 2 S 0.23763 0.20470
4 H 2 S 0.10564 0.25012
5 H 3 S 0.23763 0.20470
6 H 3 S 0.10564 0.25012

----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

1 2 3

1 0.9521312
2 0.1806617 0.1518974
3 0.1806617 0.0107136 0.1518974

TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 1.313455 -0.313455 1.090378 -0.090378
2 H 0.343273 0.656727 0.454811 0.545189
3 H 0.343273 0.656727 0.454811 0.545189

-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------

BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.000 0.451 1 3 1.000 0.451 2 3 2.000 0.118

TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.902 0.902 0.000
2 H 0.569 0.569 0.000
3 H 0.569 0.569 0.000

---------------------
ELECTROSTATIC MOMENTS
---------------------

POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
 

T1

!
! H3 plus T1
!
$CONTRL SCFTYP=ROHF MULT=3 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 plus T1
CNH 2

H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END

Output

 --------------------
ROHF SCF CALCULATION
--------------------

NUCLEAR ENERGY = 1.3229431231
MAXIT = 30 NPUNCH= 2 MULT= 3
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F
DENSITY CONV= 1.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -0.5000 0.5000 1.5000
BETA 1.5000 0.5000 -0.5000
MEMORY REQUIRED FOR UHF/ROHF STEP= 8126 WORDS.

ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -1.042077297 -1.042077297 0.037438296 0.000000000
2 1 -1.043446017 -0.001368720 0.013621524 0.000000000
3 2 -1.043615352 -0.000169335 0.004845675 0.000000000
4 3 -1.043636300 -0.000020948 0.001711033 0.000000000
5 0 -1.043638892 -0.000002591 0.000929753 0.000000000
6 1 -1.043639258 -0.000000366 0.000000013 0.000000000
7 2 -1.043639258 0.000000000 0.000000004 0.000000000

-----------------
DENSITY CONVERGED
-----------------

FINAL ENERGY IS -1.0436392575 AFTER 7 ITERATIONS

--------------------
SPIN SZ = 1.000
S-SQUARED = 2.000
--------------------

------------
EIGENVECTORS
------------

1 2 3
-1.2063 -0.8237 0.0436
AG BU AG
1 H 1 S 0.572993 0.000000 1.208092
2 H 2 S 0.349566 0.753737 -0.822192
3 H 3 S 0.349566 -0.753737 -0.822192

MO1                       MO2                   MO3
   
...... END OF ROHF CALCULATION ......
 -------------------------------
properties for the ROHF density
-------------------------------

-----------------
ENERGY COMPONENTS
-----------------

WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -2.7031684789
TWO ELECTRON ENERGY = 0.3365860982
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -1.0436392575

ELECTRON-ELECTRON POTENTIAL ENERGY = 0.3365860982
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.1163985968
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.4568693754
TOTAL KINETIC ENERGY = 1.4132301179
VIRIAL RATIO (V/T) = 1.7384779338
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------

MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

1 2

1.000000 1.000000

1 0.527312 0.000000
2 0.236344 0.500000
3 0.236344 0.500000

ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 0.527312 0.509683
2 H 0.736344 0.745159
3 H 0.736344 0.745159

----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.52731 0.50968
2 H 2 S 0.73634 0.74516
3 H 3 S 0.73634 0.74516

----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

1 2 3

1 0.3283208
2 0.0994956 0.6903160
3 0.0994956 -0.0534676 0.6903160

TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM    MULL.POP.   CHARGE     LOW.POP.    CHARGE
 1 H    0.527312   0.472688    0.509683   0.490317
 2 H    0.736344   0.263656    0.745159   0.254841
 3 H    0.736344   0.263656    0.745159   0.254841

       
Im Unterschied zum S0-Zustand ist im T1-Zustand die Elektronendichte an den Endatomen am größten, da sich das zweite Elektron im MO2 befindet, welches in der Mitte eine Knotenebene aufweist.

-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------

BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.000 0.249 1 3 1.000 0.249 2 3 2.000 0.139

TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.777 0.499 0.278
2 H 0.930 0.388 0.542
3 H 0.930 0.388 0.542

ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------

1 H 1.0 0.2225611
2 H 1.0 0.3892425
3 H 1.0 0.3892425

---------------------
ELECTROSTATIC MOMENTS
---------------------

POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......

Basissatz: 31G

!
! H3 plus T1
!
$CONTRL SCFTYP=ROHF MULT=3 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 plus T1
CNH 2

H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END

Output

--------------------
ROHF SCF CALCULATION
--------------------

NUCLEAR ENERGY = 1.3229431231
MAXIT = 30 NPUNCH= 2 MULT= 3
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F
DENSITY CONV= 1.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -0.5000 0.5000 1.5000
BETA 1.5000 0.5000 -0.5000
MEMORY REQUIRED FOR UHF/ROHF STEP= 8387 WORDS.

ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -1.038759508 -1.038759508 0.080079545 0.000000000
2 1 -1.053401545 -0.014642037 0.019762185 0.000000000
3 2 -1.054550803 -0.001149258 0.005579394 0.000000000
4 3 -1.054687231 -0.000136427 0.001855969 0.000000000
5 0 -1.054705774 -0.000018544 0.001046200 0.000000000
6 1 -1.054708834 -0.000003060 0.000013087 0.000000000
7 2 -1.054708834 0.000000000 0.000002977 0.000000000
8 3 -1.054708834 0.000000000 0.000000743 0.000000000

-----------------
DENSITY CONVERGED
-----------------

FINAL ENERGY IS -1.0547088341 AFTER 8 ITERATIONS

--------------------
SPIN SZ = 1.000
S-SQUARED = 2.000
--------------------

------------
EIGENVECTORS
------------

1 2 3 4 5
-1.2197 -0.8251 -0.1422 0.4606 0.5865
AG BU AG AG BU
1 H 1 S 0.399552 0.000000 0.392281 -0.644134 0.000000
2 H 1 S 0.321185 0.000000 1.760515 0.977442 0.000000
3 H 2 S 0.257843 0.395183 -0.189681 -0.700176 -0.878218
4 H 2 S 0.074438 0.457782 -1.219621 0.285500 1.066273
5 H 3 S 0.257843 -0.395183 -0.189681 -0.700176 0.878218
6 H 3 S 0.074438 -0.457782 -1.219621 0.285500 -1.066273

6
0.7223
AG
1 H 1 S -1.145247
2 H 1 S 2.517723
3 H 2 S 0.554651
4 H 2 S -1.413710
5 H 3 S 0.554651
6 H 3 S -1.413710
...... END OF ROHF CALCULATION ......
 -------------------------------
properties for the ROHF density
-------------------------------

-----------------
ENERGY COMPONENTS
-----------------

WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -2.7104953816
TWO ELECTRON ENERGY = 0.3328434244
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -1.0547088341

ELECTRON-ELECTRON POTENTIAL ENERGY = 0.3328434244
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.0358693295
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.3800827820
TOTAL KINETIC ENERGY = 1.3253739479
VIRIAL RATIO (V/T) = 1.7957820778
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------

MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

1 2

1.000000 1.000000

1 0.612487 0.000000
2 0.193757 0.500000
3 0.193757 0.500000

ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 0.612487 0.535420
2 H 0.693757 0.732290
3 H 0.693757 0.732290

----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.32080 0.28522
2 H 1 S 0.29168 0.25020
3 H 2 S 0.39759 0.39068
4 H 2 S 0.29617 0.34161
5 H 3 S 0.39759 0.39068
6 H 3 S 0.29617 0.34161

----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

1 2 3

1 0.4317583
2 0.0903643 0.7012081
3 0.0903643 -0.0978158 0.7012081

TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.612487 0.387513 0.535420 0.464580
2 H 0.693757 0.306243 0.732290 0.267710
3 H 0.693757 0.306243 0.732290 0.267710

-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------

BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.000 0.237 1 3 1.000 0.237 2 3 2.000 0.131

TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.850 0.475 0.375
2 H 0.878 0.368 0.510
3 H 0.878 0.368 0.510

ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------

1 H 1.0 0.2426409
2 H 1.0 0.3217841
3 H 1.0 0.3217841

---------------------
ELECTROSTATIC MOMENTS
---------------------

POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......

 

Mit CI; 31G

Input

!
! H3 2plus CI
!
$CONTRL SCFTYP=ROHF MULT=2 ICHARG=2 RUNTYP=ENERGY COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$CIDRT GROUP=C2H IEXCIT=1 NFZC=0 NDOC=0 NALP=1 NVAL=2 $END
$GUGDIA NSTATE=3 $END
$GUGDM IROOT=2 NFLGDM(2)=1 $END
$GUGDM2 WSTATE(1)=0.0,1.0 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 2plus CI
CNH 2

H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
 

Output

GUGA CI RUN OPTIONS NRNFG NPFLG
-------------------------------------

-DRT- TABLE 1 0
TRANSFORMATION 1 0
ENERGY MATRIX 1 0
DIAGONALIZATION 1 0
1E-DENSITY MATRIX 1 0
2E-DENSITY MATRIX 0 0
LAGRANGIAN MATRIX 0 0

----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------

GROUP=C2H NPRT= 0
FORS= F INTACT= F
FOCI= F MXNINT= 20000
SOCI= F MXNEME= 7500
IEXCIT= 1 NWORD = 180018

-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 0 NEXT= 0
NMCC= 0 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 1
NVAL= 2

THE MAXIMUM ELECTRON EXCITATION WILL BE 1

SYMMETRIES FOR THE 0 CORE, 3 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= AG BU AG
ALP VAL VAL

MOLECULAR CHARGE = 2
NUMBER OF ALPHA ELECTRONS = 1
NUMBER OF BETA ELECTRONS = 0

THE ELECTRONIC STATE IS 2-AG

THE DISTINCT ROW TABLE HAS 6 ROWS.
THE WAVEFUNCTION CONTAINS 2 WALKS (CSF-S).

TOTAL NUMBER OF INTEGRALS = 18
NUMBER OF INTEGRALS/GROUP = 18
NUMBER OF INTEGRAL GROUPS = 1
MAXIMUM RECORD SIZES ARE 200 FOR UNIT 11 22 FOR UNIT 12
15001 FOR UNIT 15 22501 FOR UNIT 16
...... END OF -DRT- GENERATION ......
CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF WORDS USED = 19725
ENERGY MATRIX BUFFER SIZE = 7500
MXMPRV .GT. MXGUES IN EDGUES IN GUGDGA.SRC
MXMPRV IS THE MAXIMUM NO. OF VECTORS TO SIMULTANEOUSLY IMPROVE
MXGUES IS THE MAXIMUM NUMBER OF INITIAL GUESS BASIS VECTORS
MXMPRV IS 3
MXGUES IS 2


EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 10:34:32 LT 2-DEC-2002
100000 WORDS OF DYNAMIC MEMORY USED

CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
STOP IN ABRT

Hier funktioniert CI mit einem 1-Elektronensystem nicht!!!

Basissatz: 31G

 -----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 3
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 3
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05

CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF WORDS USED = 19725
ENERGY MATRIX BUFFER SIZE = 7500
MXMPRV .GT. MXGUES IN EDGUES IN GUGDGA.SRC
MXMPRV IS THE MAXIMUM NO. OF VECTORS TO SIMULTANEOUSLY IMPROVE
MXGUES IS THE MAXIMUM NUMBER OF INITIAL GUESS BASIS VECTORS
MXMPRV IS 3
MXGUES IS 2


EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 10:17:54 LT 16-DEC-2002
100000 WORDS OF DYNAMIC MEMORY USED

CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
STOP IN ABRT
 

CI, S0; 31G

Input

!
! H3 plus CI, S0
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$CIDRT GROUP=C2H IEXCIT=2 NFZC=0 NDOC=1 NALP=0 NVAL=2 $END
$GUGDIA NSTATE=3 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
$GUGDM2 WSTATE(1)=1.0,0.0 $END
$GUESS GUESS=MOREAD NORB=3 $END
$DATA
H3 plus CI, S0
CNH 2

H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END

--- ROHF ORBITALS --- GENERATED AT 9:07:08 LT 7-NOV-2002
H3 1plus, Triplett
E(ROHF)= -1.0436392575, E(NUC)= 1.3229431231, 7 ITERS
$VEC
1 1 5.72992844E-01 3.49566443E-01 3.49566443E-01
2 1 0.00000000E+00 7.53736919E-01-7.53736919E-01
3 1 1.20809176E+00-8.22192296E-01-8.22192296E-01
$END

Output

GUGA CI RUN OPTIONS NRNFG NPFLG
-------------------------------------

-DRT- TABLE 1 0
TRANSFORMATION 1 0
ENERGY MATRIX 1 0
DIAGONALIZATION 1 0
1E-DENSITY MATRIX 1 0
2E-DENSITY MATRIX 0 0
LAGRANGIAN MATRIX 0 0

----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------

GROUP=C2H NPRT= 0
FORS= F INTACT= F
FOCI= F MXNINT= 20000
SOCI= F MXNEME= 7500
IEXCIT= 2 NWORD = 180018

-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 1 NEXT= 0
NMCC= 0 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 0
NVAL= 2

THE MAXIMUM ELECTRON EXCITATION WILL BE 2

SYMMETRIES FOR THE 0 CORE, 3 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= AG BU AG
DOC VAL VAL

MOLECULAR CHARGE = 1
NUMBER OF ALPHA ELECTRONS = 1
NUMBER OF BETA ELECTRONS = 1

THE ELECTRONIC STATE IS 1-AG

THE DISTINCT ROW TABLE HAS 8 ROWS.
THE WAVEFUNCTION CONTAINS 4 WALKS (CSF-S).

TOTAL NUMBER OF INTEGRALS = 18
NUMBER OF INTEGRALS/GROUP = 18
NUMBER OF INTEGRAL GROUPS = 1
MAXIMUM RECORD SIZES ARE 200 FOR UNIT 11 22 FOR UNIT 12
15001 FOR UNIT 15 22501 FOR UNIT 16
...... END OF -DRT- GENERATION ......
-----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 3
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 3
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05

CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF WORDS USED = 19751
ENERGY MATRIX BUFFER SIZE = 7500

THE 4 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
-1.1958726 (CSF 1) -0.4617065 (CSF 2) -0.2629075 (CSF 3)
0.4336305 (CSF 4)

SOLUTION FOUND WITH DIRECT METHOD

STATE # 1 ENERGY = -1.231927399

CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.980261 200
2 -0.183401 020
4 -0.062720 002

STATE # 2 ENERGY = -0.582037375

CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.166703 200
2 0.831361 020
3 0.510567 101
4 -0.142723 002

STATE # 3 ENERGY = -0.153320748

CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
2 -0.486834 020
3 0.855450 101
4 0.170487 002

RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI.
C0SQ= 0.960912 EREF= -1.195873 E-E(REF)= 0.036055 E(Q)= 0.001467
GIVES A E(SD+Q) ESTIMATE OF -1.2333940197
...... END OF CI-MATRIX DIAGONALIZATION ......
--------------------------------------
CI DENSITY MATRIX AND NATURAL ORBITALS
--------------------------------------
NFLGDM= 1 0 0
NWORD= 0 IROOT= 1 IBLOCK= 0
THE ENERGY OF STATE -IROOT- IS -1.2319273995
NUMBER OF STATES = 3
NUMBER OF CONFIGURATIONS = 4
NUMBER OF 1E-LOOPS = 7

CI EIGENSTATE 1 TOTAL ENERGY = -1.2319273995

NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------

1 2 3

1.9247 0.0673 0.0081

1 H 1 S -0.551414 0.000000 1.218092
2 H 2 S -0.364135 0.753737 -0.815845
3 H 3 S -0.364135 -0.753737 -0.815845

PROPERTIES WILL BE COMPUTED FOR ROOT 1
...... END OF DENSITY MATRIX CALCULATION ......
 -----------------------------
properties for the CI density
-----------------------------

-----------------
ENERGY COMPONENTS
-----------------

WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -3.0461068778
TWO ELECTRON ENERGY = 0.4912363552
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -1.2319273995

ELECTRON-ELECTRON POTENTIAL ENERGY = 0.4912363552
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.1282354804
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.3140560020
TOTAL KINETIC ENERGY = 1.0821286026
VIRIAL RATIO (V/T) = 2.1384297546

---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------

MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

1 2 3

1.924677 0.067272 0.008051

1 0.969144 0.000000 0.003997
2 0.477767 0.033636 0.002027
3 0.477767 0.033636 0.002027

WARNING! CI POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR CI FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY CI WAVEFUNCTION.

----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.97314 0.95083
2 H 2 S 0.51343 0.52458
3 H 3 S 0.51343 0.52458

----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

1 2 3

1 0.5971588
2 0.1879912 0.2987787
3 0.1879912 0.0266595 0.2987787

TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.973141 0.026859 0.950832 0.049168
2 H 0.513429 0.486571 0.524584 0.475416
3 H 0.513429 0.486571 0.524584 0.475416

---------------------
ELECTROSTATIC MOMENTS
---------------------

POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......

Basissatz: 31G

!
! H3 plus CI, S0
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$CIDRT GROUP=C2H IEXCIT=2 NFZC=0 NDOC=1 NALP=0 NVAL=5 $END
$GUGDIA NSTATE=3 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
$GUGDM2 WSTATE(1)=1.0,0.0 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 plus CI, S0
CNH 2

H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END

Output

THE MAXIMUM ELECTRON EXCITATION WILL BE 2

SYMMETRIES FOR THE 0 CORE, 6 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= AG BU AG AG BU AG
DOC VAL VAL VAL VAL VAL

MOLECULAR CHARGE = 1
NUMBER OF ALPHA ELECTRONS = 1
NUMBER OF BETA ELECTRONS = 1
-----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 3
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 3
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05

CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF WORDS USED = 19969
ENERGY MATRIX BUFFER SIZE = 7500

THE 6 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
-1.1978767 (CSF 1) -0.5118187 (CSF 4) -0.5098118 (CSF 10)
-0.0061884 (CSF 7) 0.1798260 (CSF 13) 0.3045354 (CSF 5)

SOLUTION FOUND WITH DIRECT METHOD

STATE # 1 ENERGY = -1.234902729

CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.980833 200000
3 0.055536 010010
4 -0.167355 020000

STATE # 2 ENERGY = -0.652949426

CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.147941 200000
3 -0.084967 010010
4 0.700527 020000
5 -0.077728 100001
7 0.143035 100100
10 0.668968 101000

STATE # 3 ENERGY = -0.437046561

CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 -0.074349 200000
4 -0.628272 020000
5 0.086361 100001
7 -0.066113 100100
10 0.717607 101000
11 -0.070469 001001
13 0.249118 002000

RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI.
C0SQ= 0.962033 EREF= -1.197877 E-E(REF)= 0.037026 E(Q)= 0.001461
GIVES A E(SD+Q) ESTIMATE OF -1.2363639797
...... END OF CI-MATRIX DIAGONALIZATION ......
--------------------------------------
CI DENSITY MATRIX AND NATURAL ORBITALS
--------------------------------------
NFLGDM= 1 0 0
NWORD= 0 IROOT= 1 IBLOCK= 0
THE ENERGY OF STATE -IROOT- IS -1.2349027285
NUMBER OF STATES = 3
NUMBER OF CONFIGURATIONS = 13
NUMBER OF 1E-LOOPS = 38

CI EIGENSTATE 1 TOTAL ENERGY = -1.2349027285

NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------

1 2 3 4 5

1.9278 0.0625 0.0093 0.0003 0.0000

1 H 1 S -0.339264 0.000000 1.087231 -0.531911 0.000000
2 H 1 S -0.364082 0.000000 -0.078627 1.518270 0.000000
3 H 2 S -0.240549 0.510357 -0.252464 -0.720230 0.816684
4 H 2 S -0.093706 0.309327 -0.344871 -0.139831 -1.118400
5 H 3 S -0.240549 -0.510357 -0.252464 -0.720230 -0.816684
6 H 3 S -0.093706 -0.309327 -0.344871 -0.139831 1.118400

6

0.0000

1 H 1 S 0.678178
2 H 1 S -2.837784
3 H 2 S -0.509915
4 H 2 S 1.850901
5 H 3 S -0.509915
6 H 3 S 1.850901

PROPERTIES WILL BE COMPUTED FOR ROOT 1
...... END OF DENSITY MATRIX CALCULATION ......

CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%


-----------------------------
properties for the CI density
-----------------------------

-----------------
ENERGY COMPONENTS
-----------------

WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -3.0509419076
TWO ELECTRON ENERGY = 0.4930960560
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -1.2349027285

ELECTRON-ELECTRON POTENTIAL ENERGY = 0.4930960560
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.1414903247
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.3254511456
TOTAL KINETIC ENERGY = 1.0905484171
VIRIAL RATIO (V/T) = 2.1323685489

---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------

MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

1 2 3 4 5

1.927764 0.062532 0.009307 0.000319 0.000040

1 1.158739 0.000000 0.006374 0.000179 0.000000
2 0.384512 0.031266 0.001466 0.000070 0.000020
3 0.384512 0.031266 0.001466 0.000070 0.000020

6

0.000037

1 0.000006
2 0.000016
3 0.000016

WARNING! CI POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR CI FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY CI WAVEFUNCTION.

----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.51512 0.47790
2 H 1 S 0.65018 0.52699
3 H 2 S 0.27709 0.23952
4 H 2 S 0.14026 0.25804
5 H 3 S 0.27709 0.23952
6 H 3 S 0.14026 0.25804

----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

1 2 3

1 0.8016449
2 0.1818268 0.2240541
3 0.1818268 0.0114698 0.2240541

TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 1.165298 -0.165298 1.004889 -0.004889
2 H 0.417351 0.582649 0.497556 0.502444
3 H 0.417351 0.582649 0.497556 0.502444

---------------------
ELECTROSTATIC MOMENTS
---------------------

POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......


 

CI, S1; 31G, Absorption

Input

!
! H3 plus CI, S1
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$CIDRT GROUP=C2H IEXCIT=2 NFZC=0 NDOC=1 NALP=0 NVAL=2 $END
$GUGDIA NSTATE=3 $END
$GUGDM IROOT=2 NFLGDM(2)=1 $END
$GUGDM2 WSTATE(1)=0.0,1.0 $END
$GUESS GUESS=MOREAD NORB=3 $END
$DATA
H3 plus CI, S0
CNH 2

H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END

--- ROHF ORBITALS --- GENERATED AT 9:07:08 LT 7-NOV-2002
H3 1plus, Triplett
E(ROHF)= -1.0436392575, E(NUC)= 1.3229431231, 7 ITERS
$VEC
1 1 5.72992844E-01 3.49566443E-01 3.49566443E-01
2 1 0.00000000E+00 7.53736919E-01-7.53736919E-01
3 1 1.20809176E+00-8.22192296E-01-8.22192296E-01
$END

Output

-----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 3
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 3
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05

CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF WORDS USED = 19751
ENERGY MATRIX BUFFER SIZE = 7500

THE 4 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
-1.1958726 (CSF 1) -0.4617065 (CSF 2) -0.2629075 (CSF 3)
0.4336305 (CSF 4)

SOLUTION FOUND WITH DIRECT METHOD

STATE # 1 ENERGY = -1.231927399

CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.980261 200
2 -0.183401 020
4 -0.062720 002

STATE # 2 ENERGY = -0.582037375

CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.166703 200
2 0.831361 020
3 0.510567 101
4 -0.142723 002

STATE # 3 ENERGY = -0.153320748

CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
2 -0.486834 020
3 0.855450 101
4 0.170487 002

RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI.
C0SQ= 0.960912 EREF= -1.195873 E-E(REF)= 0.036055 E(Q)= 0.001467
GIVES A E(SD+Q) ESTIMATE OF -1.2333940197
...... END OF CI-MATRIX DIAGONALIZATION ......
--------------------------------------
CI DENSITY MATRIX AND NATURAL ORBITALS
--------------------------------------
NFLGDM= 1 1 0
NWORD= 0 IROOT= 2 IBLOCK= 0
THE ENERGY OF STATE -IROOT- IS -0.5820373750
NUMBER OF STATES = 3
NUMBER OF CONFIGURATIONS = 4
NUMBER OF 1E-LOOPS = 7

CI EIGENSTATE 1 TOTAL ENERGY = -1.2319273995

NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------

1 2 3

1.9247 0.0673 0.0081

1 H 1 S -0.551414 0.000000 1.218092
2 H 2 S -0.364135 0.753737 -0.815845
3 H 3 S -0.364135 -0.753737 -0.815845
NUMBER OF 1E-LOOPS = 7

CI EIGENSTATE 2 TOTAL ENERGY = -0.5820373750

NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------

1 2 3

1.3823 0.3277 0.2900

1 H 1 S 0.000000 -1.149331 0.683261
2 H 2 S 0.753737 0.168343 -0.877415
3 H 3 S -0.753737 0.168343 -0.877415

PROPERTIES WILL BE COMPUTED FOR ROOT 2
...... END OF DENSITY MATRIX CALCULATION ......
 -----------------------------
properties for the CI density
-----------------------------

-----------------
ENERGY COMPONENTS
-----------------

WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -2.3224038852
TWO ELECTRON ENERGY = 0.4174233872
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -0.5820373750

ELECTRON-ELECTRON POTENTIAL ENERGY = 0.4174233872
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.2304219761
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.4900554658
TOTAL KINETIC ENERGY = 1.9080180908
VIRIAL RATIO (V/T) = 1.3050481428

---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------

MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

1 2 3

1.382323 0.327676 0.290001

1 0.000000 0.369862 -0.037336
2 0.691161 -0.021093 0.163669
3 0.691161 -0.021093 0.163669

WARNING! CI POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR CI FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY CI WAVEFUNCTION.

----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.33253 0.32641
2 H 2 S 0.83374 0.83679
3 H 3 S 0.83374 0.83679

----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

1 2 3

1 0.5682330
2 -0.1178534 1.0178701
3 -0.1178534 -0.0662799 1.0178701

TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.332526 0.667474 0.326413 0.673587
2 H 0.833737 0.166263 0.836794 0.163206
3 H 0.833737 0.166263 0.836794 0.163206

---------------------
ELECTROSTATIC MOMENTS
---------------------

POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......

Absorption

Input

!
! H3 plus CI, S0
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=TRANSITN COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$CIDRT1 GROUP=C2H IEXCIT=2 NFZC=0 NDOC=1 NALP=0 NVAL=2 $END
$TRANST IROOTS(1)=1,2 $END
$DATA
H3 plus CI, S0
CNH 2

H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END

--- ROHF ORBITALS --- GENERATED AT 9:07:08 LT 7-NOV-2002
H3 1plus, Triplett
E(ROHF)= -1.0436392575, E(NUC)= 1.3229431231, 7 ITERS
$VEC1
1 1 5.72992844E-01 3.49566443E-01 3.49566443E-01
2 1 0.00000000E+00 7.53736919E-01-7.53736919E-01
3 1 1.20809176E+00-8.22192296E-01-8.22192296E-01
$END

Output

------------------
TRANSITION MOMENTS
------------------

158 WORDS OF MEMORY ARE REQUIRED.
RECOVER CI INFORMATION OF STATE 1. IROOTS= 1
RECOVER CI INFORMATION OF STATE 2. IROOTS= 2

---- LENGTH FORM ----

CI STATE NUMBER= 1 2 : STATE MULTIPLICITY= 1 1 : NUMBER OF CSF-S= 4 4
STATE ENERGIES -1.2319273995 -0.5820373750
TRANSITION ENERGY= 4.2761E+15 [1/SEC] = 142631.11 [1/CM] = 17.68 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 2.9293E-23 1/SEC; B= 2.0220E-24 SEC/G

CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%

---- VELOCITY FORM ----

CI STATE NUMBER= 1 2 : STATE MULTIPLICITY= 1 1 : NUMBER OF CSF-S= 4 4
STATE ENERGIES -1.2319273995 -0.5820373750
TRANSITION ENERGY= 4.2761E+15 [1/SEC] = 142631.11 [1/CM] = 17.68 [EV]
X Y Z NORM
DIPOLE VELOCITY <D/DQ> = 0.000000 0.000000 0.000000 0.000000 E/BOHR
OSCILLATOR STRENGTH IS 0.000000

CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%

...... DONE WITH TRANSITION MOMENTS ......
 

Basissatz: 31G

!
! H3 plus CI, S1
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$CIDRT GROUP=C2H IEXCIT=2 NFZC=0 NDOC=1 NALP=0 NVAL=5 $END
$GUGDIA NSTATE=3 $END
$GUGDM IROOT=2 NFLGDM(2)=1 $END
$GUGDM2 WSTATE(1)=0.0,1.0 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 plus CI, S1
CNH 2

H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END

Output

 -----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 3
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 3
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05

CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF WORDS USED = 19969
ENERGY MATRIX BUFFER SIZE = 7500

THE 6 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
-1.1978767 (CSF 1) -0.5118187 (CSF 4) -0.5098118 (CSF 10)
-0.0061884 (CSF 7) 0.1798260 (CSF 13) 0.3045354 (CSF 5)

SOLUTION FOUND WITH DIRECT METHOD

STATE # 1 ENERGY = -1.234902729

CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.980833 200000
3 0.055536 010010
4 -0.167355 020000

STATE # 2 ENERGY = -0.652949426

CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.147941 200000
3 -0.084967 010010
4 0.700527 020000
5 -0.077728 100001
7 0.143035 100100
10 0.668968 101000

STATE # 3 ENERGY = -0.437046561

CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 -0.074349 200000
4 -0.628272 020000
5 0.086361 100001
7 -0.066113 100100
10 0.717607 101000
11 -0.070469 001001
13 0.249118 002000

RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI.
C0SQ= 0.962033 EREF= -1.197877 E-E(REF)= 0.037026 E(Q)= 0.001461
GIVES A E(SD+Q) ESTIMATE OF -1.2363639797
...... END OF CI-MATRIX DIAGONALIZATION ......
 --------------------------------------
CI DENSITY MATRIX AND NATURAL ORBITALS
--------------------------------------
NFLGDM= 1 1 0
NWORD= 0 IROOT= 2 IBLOCK= 0
THE ENERGY OF STATE -IROOT- IS -0.6529494262
NUMBER OF STATES = 3
NUMBER OF CONFIGURATIONS = 13
NUMBER OF 1E-LOOPS = 38

CI EIGENSTATE 1 TOTAL ENERGY = -1.2349027285

NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------

1 2 3 4 5

1.9278 0.0625 0.0093 0.0003 0.0000

1 H 1 S -0.339264 0.000000 1.087231 -0.531911 0.000000
2 H 1 S -0.364082 0.000000 -0.078627 1.518270 0.000000
3 H 2 S -0.240549 0.510357 -0.252464 -0.720230 0.816684
4 H 2 S -0.093706 0.309327 -0.344871 -0.139831 -1.118400
5 H 3 S -0.240549 -0.510357 -0.252464 -0.720230 -0.816684
6 H 3 S -0.093706 -0.309327 -0.344871 -0.139831 1.118400

6

0.0000

1 H 1 S 0.678178
2 H 1 S -2.837784
3 H 2 S -0.509915
4 H 2 S 1.850901
5 H 3 S -0.509915
6 H 3 S 1.850901
NUMBER OF 1E-LOOPS = 38

CI EIGENSTATE 2 TOTAL ENERGY = -0.6529494262

NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------

1 2 3 4 5

0.9957 0.6063 0.3941 0.0034 0.0003

1 H 1 S 0.000000 0.429749 0.035942 1.360706 0.000000
2 H 1 S 0.000000 1.575968 1.078926 -2.530772 0.000000
3 H 2 S 0.380394 0.012391 -0.429640 -0.137752 0.884725
4 H 2 S 0.475606 -0.733725 -0.842138 1.020796 -1.058443
5 H 3 S -0.380394 0.012391 -0.429640 -0.137752 -0.884725
6 H 3 S -0.475606 -0.733725 -0.842138 1.020796 1.058443

6

0.0002

1 H 1 S -0.050279
2 H 1 S -0.666583
3 H 2 S -0.834642
4 H 2 S 1.132930
5 H 3 S -0.834642
6 H 3 S 1.132930

PROPERTIES WILL BE COMPUTED FOR ROOT 2
...... END OF DENSITY MATRIX CALCULATION ......

CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%


-----------------------------
properties for the CI density
-----------------------------

-----------------
ENERGY COMPONENTS
-----------------

WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -2.3474325910
TWO ELECTRON ENERGY = 0.3715400418
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -0.6529494262

ELECTRON-ELECTRON POTENTIAL ENERGY = 0.3715400418
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.7753189826
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.0808358177
TOTAL KINETIC ENERGY = 1.4278863915
VIRIAL RATIO (V/T) = 1.4572838778

---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------

MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

1 2 3 4 5

0.995720 0.606316 0.394092 0.003385 0.000297

1 0.000000 0.961119 -0.220905 0.004009 0.000000
2 0.497860 -0.177402 0.307499 -0.000312 0.000148
3 0.497860 -0.177402 0.307499 -0.000312 0.000148

6

0.000191

1 -0.000040
2 0.000116
3 0.000116

WARNING! CI POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR CI FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY CI WAVEFUNCTION.

----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.22631 0.28941
2 H 1 S 0.51787 0.31932
3 H 2 S 0.34997 0.36488
4 H 2 S 0.27794 0.33075
5 H 3 S 0.34997 0.36488
6 H 3 S 0.27794 0.33075

----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

1 2 3

1 2.6505876
2 -0.9532026 1.4690019
3 -0.9532026 0.1121095 1.4690019

TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.744183 0.255817 0.608733 0.391267
2 H 0.627909 0.372091 0.695634 0.304366
3 H 0.627909 0.372091 0.695634 0.304366

---------------------
ELECTROSTATIC MOMENTS
---------------------

POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......

Absorption

Input

!
! H3 plus CI, Transition
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=TRANSITN COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$CIDRT1 GROUP=C2H IEXCIT=2 NFZC=0 NDOC=1 NALP=0 NVAL=5 $END
$TRANST IROOTS(1)=1,2 $END
$DATA
H3 plus CI, Transition
CNH 2

H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END

--- RHF ORBITALS --- GENERATED AT 12:53:53 LT 16-DEC-2002
H3 plus CI, S1
E(RHF)= -1.1978766815, E(NUC)= 1.3229431231, 8 ITERS
$VEC1
1 1 3.41744665E-01 4.15256178E-01 2.21469293E-01 7.36515105E-02 2.21469293E-01
1 2 7.36515105E-02
2 1 0.00000000E+00 0.00000000E+00 3.04731922E-01 5.62835247E-01-3.04731922E-01
2 2-5.62835247E-01
3 1 2.69511250E-01 2.02659684E+00-8.95854892E-02-1.39933226E+00-8.95854892E-02
3 2-1.39933226E+00
4 1-5.49991494E-01 8.31469735E-01-7.66716566E-01 3.34816083E-01-7.66716566E-01
4 2 3.34816083E-01
5 1 0.00000000E+00 0.00000000E+00-9.13551056E-01 1.01475090E+00 9.13551056E-01
5 2-1.01475090E+00
6 1-1.24423031E+00 2.35074959E+00 5.05389528E-01-1.22370145E+00 5.05389528E-01
6 2-1.22370145E+00
$END
 

Output

------------------
TRANSITION MOMENTS
------------------

517 WORDS OF MEMORY ARE REQUIRED.
RECOVER CI INFORMATION OF STATE 1. IROOTS= 1
RECOVER CI INFORMATION OF STATE 2. IROOTS= 2

---- LENGTH FORM ----

CI STATE NUMBER= 1 2 : STATE MULTIPLICITY= 1 1 : NUMBER OF CSF-S= 13 13
STATE ENERGIES -1.2349027285 -0.6529494262
TRANSITION ENERGY= 3.8291E+15 [1/SEC] = 127721.06 [1/CM] = 15.84 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 1.1001E-22 1/SEC; B= 1.0576E-23 SEC/G

CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%

---- VELOCITY FORM ----

CI STATE NUMBER= 1 2 : STATE MULTIPLICITY= 1 1 : NUMBER OF CSF-S= 13 13
STATE ENERGIES -1.2349027285 -0.6529494262
TRANSITION ENERGY= 3.8291E+15 [1/SEC] = 127721.06 [1/CM] = 15.84 [EV]
X Y Z NORM
DIPOLE VELOCITY <D/DQ> = 0.000000 0.000000 0.000000 0.000000 E/BOHR
OSCILLATOR STRENGTH IS 0.000000

CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%

...... DONE WITH TRANSITION MOMENTS ......


T1; 31G

Input

!
! H3 plus T1, CI
!
$CONTRL SCFTYP=ROHF MULT=3 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$CIDRT GROUP=C2H IEXCIT=1 NFZC=0 NDOC=0 NALP=2 NVAL=1 $END
$GUGDIA NSTATE=3 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
$GUGDM2 WSTATE(1)=1.0,0.0 $END
$GUESS GUESS=MOREAD NORB=3 $END
$DATA
H3 plus T1
CNH 2

H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END

--- ROHF ORBITALS --- GENERATED AT 9:07:08 LT 7-NOV-2002
H3 1plus, Triplett
E(ROHF)= -1.0436392575, E(NUC)= 1.3229431231, 7 ITERS
$VEC
1 1 5.72992844E-01 3.49566443E-01 3.49566443E-01
2 1 0.00000000E+00 7.53736919E-01-7.53736919E-01
3 1 1.20809176E+00-8.22192296E-01-8.22192296E-01
$END

Output

  ----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------

GROUP=C2H NPRT= 0
FORS= F INTACT= F
FOCI= F MXNINT= 20000
SOCI= F MXNEME= 7500
IEXCIT= 1 NWORD = 180018

-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 0 NEXT= 0
NMCC= 0 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 2
NVAL= 1

THE MAXIMUM ELECTRON EXCITATION WILL BE 1

SYMMETRIES FOR THE 0 CORE, 3 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= AG BU AG
ALP ALP VAL

MOLECULAR CHARGE = 1
NUMBER OF ALPHA ELECTRONS = 2
NUMBER OF BETA ELECTRONS = 0

THE ELECTRONIC STATE IS 3-BU

THE DISTINCT ROW TABLE HAS 6 ROWS.
THE WAVEFUNCTION CONTAINS 2 WALKS (CSF-S).

TOTAL NUMBER OF INTEGRALS = 18
NUMBER OF INTEGRALS/GROUP = 18
NUMBER OF INTEGRAL GROUPS = 1
MAXIMUM RECORD SIZES ARE 200 FOR UNIT 11 22 FOR UNIT 12
15001 FOR UNIT 15 22501 FOR UNIT 16
...... END OF -DRT- GENERATION ......

Funktioniert ebenfalls nicht!!!. Offensichtlich liegt es an der Größe des Basissatzes.

Basissatz: 31G

!
! H3 plus CI, T1
!
$CONTRL SCFTYP=ROHF MULT=3 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$CIDRT GROUP=C2H IEXCIT=2 NFZC=0 NDOC=0 NALP=2 NVAL=4 $END
$GUGDIA NSTATE=3 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
$GUGDM2 WSTATE(1)=1.0,0.0 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 plus CI, T1
CNH 2

H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END

Output

----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------

GROUP=C2H     NPRT= 0
FORS= F     INTACT= F
FOCI= F     MXNINT= 20000
SOCI= F     MXNEME= 7500
IEXCIT= 2   NWORD = 180018

-CORE-    -INTERNAL- -EXTERNAL-
NFZC= 0    NDOC= 0     NEXT= 0
NMCC= 0    NAOS= 0     NFZV= 0
           NBOS= 0
           NALP= 2
           NVAL= 4

THE MAXIMUM ELECTRON EXCITATION WILL BE 2

SYMMETRIES FOR THE 0 CORE, 6 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE=   AG    BU    AG    AG    BU    AG
          ALP   ALP   VAL   VAL   VAL   VAL

MOLECULAR CHARGE = 1
NUMBER OF ALPHA ELECTRONS = 2
NUMBER OF BETA ELECTRONS = 0

THE ELECTRONIC STATE IS 3-BU

THE DISTINCT ROW TABLE HAS 14 ROWS.
THE WAVEFUNCTION CONTAINS 8 WALKS (CSF-S).

TOTAL NUMBER OF INTEGRALS = 161
NUMBER OF INTEGRALS/GROUP = 161
NUMBER OF INTEGRAL GROUPS = 1
MAXIMUM RECORD SIZES ARE 200 FOR UNIT 11 22 FOR UNIT 12
15001 FOR UNIT 15 22501 FOR UNIT 16
...... END OF -DRT- GENERATION ......
-----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 3
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 3
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05

CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF WORDS USED = 19837
ENERGY MATRIX BUFFER SIZE = 7500

THE 6 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
-1.0547088 (CSF 1) -0.3326744 (CSF 7) 0.0202810 (CSF 2)
0.2298674 (CSF 5) 0.4524553 (CSF 3) 0.7414889 (CSF 8)

SOLUTION FOUND WITH DIRECT METHOD

STATE # 1 ENERGY = -1.055414566

CSF      COEF   OCCUPANCY (IGNORING CORE)
---      ----   --------- --------- -----
 1    0.999809        110000

STATE # 2 ENERGY = -0.344841893

CSF      COEF   OCCUPANCY (IGNORING CORE)
---      ----   --------- --------- -----
 3    -0.113152       010001
 7     0.991515       011000

STATE # 3 ENERGY = -0.009737417

CSF      COEF    OCCUPANCY (IGNORING CORE)
---      ----    --------- --------- -----
 2    0.963972         100010
 3    0.120174         010001
 5   -0.211965         010100
 7    0.065929         011000
 8   -0.082311         001010
...... END OF CI-MATRIX DIAGONALIZATION ......

CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%

--------------------------------------
CI DENSITY MATRIX AND NATURAL ORBITALS
--------------------------------------
NFLGDM= 1 0 0
NWORD= 0 IROOT= 1 IBLOCK= 0
THE ENERGY OF STATE -IROOT- IS -1.0554145662
NUMBER OF STATES = 3
NUMBER OF CONFIGURATIONS = 8
NUMBER OF 1E-LOOPS = 19

CI EIGENSTATE 1 TOTAL ENERGY = -1.0554145662

NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------
                1           2         3         4          5
             0.9996      0.9996    0.0004     0.0004     0.0000

 1 H 1 S    0.400134   0.000000   0.914743   0.000000   0.540611
 2 H 1 S    0.322223   0.000000   0.392687   0.000000  -1.030666
 3 H 2 S    0.258500  -0.393890  -0.324808  -0.878799   0.742965
 4 H 2 S    0.072912  -0.459351  -0.525446   1.065598  -0.225735
 5 H 3 S    0.258500   0.393890  -0.324808   0.878799   0.742965
 6 H 3 S    0.072912   0.459351  -0.525446  -1.065598  -0.225735

                6
             0.0000

 1 H 1 S    0.866547
 2 H 1 S   -3.029289
 3 H 2 S   -0.419556
 4 H 2 S    1.800205
 5 H 3 S   -0.419556
 6 H 3 S    1.800205
 
PROPERTIES WILL BE COMPUTED FOR ROOT 1
...... END OF DENSITY MATRIX CALCULATION ......


-----------------------------
properties for the CI density
-----------------------------

-----------------
ENERGY COMPONENTS
-----------------

WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -2.7097903905
TWO ELECTRON ENERGY = 0.3314327012
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -1.0554145662

ELECTRON-ELECTRON POTENTIAL ENERGY = 0.3314327012
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.0350529010
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.3806770767
TOTAL KINETIC ENERGY = 1.3252625105
VIRIAL RATIO (V/T) = 1.7963815152

---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------

MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

         1          2          3          4          5
      0.999621   0.999621   0.000379   0.000379   0.000000

 1    0.613696   0.000000   0.000191   0.000000   0.000000
 2    0.192962   0.499810   0.000094   0.000190   0.000000
 3    0.192962   0.499810   0.000094   0.000190   0.000000

         6
      0.000000

 1    0.000000
 2    0.000000
 3    0.000000

WARNING! CI POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR CI FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY CI WAVEFUNCTION.

----- POPULATIONS IN EACH AO -----
            MULLIKEN   LOWDIN
 1 H 1 S    0.32148    0.28592
 2 H 1 S    0.29240    0.25005
 3 H 2 S    0.39695    0.39014
 4 H 2 S    0.29610    0.34188
 5 H 3 S    0.39695    0.39014
 6 H 3 S    0.29610    0.34188

----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

          1          2           3

 1    0.4340756
 2    0.0899058   0.7015406
 3    0.0899058  -0.0983900   0.7015406

TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM    MULL.POP.   CHARGE     LOW.POP.    CHARGE
 1 H    0.613887   0.386113    0.535971   0.464029
 2 H    0.693056   0.306944    0.732014   0.267986
 3 H    0.693056   0.306944    0.732014   0.267986

---------------------
ELECTROSTATIC MOMENTS
---------------------

POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......

Jetzt funktioniert CI!

 

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