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STO-6G
----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
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GROUP=C1 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= 1
THE MAXIMUM ELECTRON EXCITATION WILL BE 1
SYMMETRIES FOR THE 0 CORE, 2 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= A A
ALP VAL
MOLECULAR CHARGE = 1
NUMBER OF ALPHA ELECTRONS = 1
NUMBER OF BETA ELECTRONS = 0
THE ELECTRONIC STATE IS 2-A
THE DISTINCT ROW TABLE HAS 4 ROWS.
THE WAVEFUNCTION CONTAINS 2 WALKS (CSF-S).
TOTAL NUMBER OF INTEGRALS = 9
NUMBER OF INTEGRALS/GROUP = 9
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 ......
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ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE
------------------------- ---------------------------------------
COMPUTING THE HAMILTONIAN FOR THE 2 CSF-S...
3 IS THE TOTAL NUMBER OF GENERATED LOOPS
3 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
0 WERE CREATED IMPLICITLY
2 IS THE TOTAL NUMBER OF PROCESSED LOOPS
2 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 7500 ELEMENTS.
0 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 7500 ELEMENTS.
...... END OF ENERGY MATRIX CALCULATION ......
-----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 2
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 2
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05
CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 991874
NUMBER OF WORDS USED = 19712
ENERGY MATRIX BUFFER SIZE = 7500
THE 2 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
-0.5424835 (CSF 1) 0.2357750 (CSF 2)
SOLUTION FOUND WITH DIRECT METHOD
STATE # 1 ENERGY = -0.542483513
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 1.000000 10
STATE # 2 ENERGY = 0.235774967
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
2 1.000000 01
...... 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
NWORD= 0 IROOT= 1 IBLOCK= 0
THE ENERGY OF STATE -IROOT- IS -0.5424835131
NUMBER OF STATES = 2
NUMBER OF CONFIGURATIONS = 2
NUMBER OF 1E-LOOPS = 3
CI EIGENSTATE 1 TOTAL ENERGY = -0.5424835131
NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------
1 2
1.0000
0.0000
1 H 1 S 0.548866 1.212198
2 H 2 S 0.548866 -1.212198
PROPERTIES WILL BE COMPUTED FOR ROOT 1
...... END OF DENSITY MATRIX CALCULATION ......
Zum Vergleich ohne CI:
FINAL ENERGY IS -0.5424835131
AFTER 2 ITERATIONS Das ist identisch
mit mit
CI (-0.542483513)
Sonst müsste auch im "natural orbital" 2 die Elektronenbesetzung > 0 sein.
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
------------
EIGENVECTORS
------------
1 2
-1.2576
0.0036
A1G A2U
1 H 1 S 0.548866 1.212198
2 H 2 S 0.548866 -1.212198
-----------------------------
properties for the CI density
-----------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1.2575879040
TWO ELECTRON ENERGY = 0.0000000000
NUCLEAR REPULSION ENERGY = 0.7151043909
------------------
TOTAL ENERGY = -0.5424835131
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.0000000000
NUCLEUS-ELECTRON POTENTIAL ENERGY = -1.8622459438
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7151043909
------------------
TOTAL POTENTIAL ENERGY = -1.1471415530
TOTAL KINETIC ENERGY = 0.6046580399
VIRIAL RATIO (V/T) = 1.8971740675
Zum Vergleich ohne CI:
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1.2575879040
TWO ELECTRON ENERGY = 0.0000000000
NUCLEAR REPULSION ENERGY = 0.7151043909
------------------
TOTAL ENERGY = -0.5424835131
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.0000000000
NUCLEUS-ELECTRON POTENTIAL ENERGY = -1.8622459438
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7151043909
------------------
TOTAL POTENTIAL ENERGY = -1.1471415530
TOTAL KINETIC ENERGY = 0.6046580399
VIRIAL RATIO (V/T) = 1.8971740675
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MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2
1.000000 0.000000
1 0.500000 0.000000
2 0.500000 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 0.50000 0.50000
2 H 2 S 0.50000 0.50000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 0.3012537
2 0.1987463 0.3012537
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.500000 0.500000 0.500000 0.500000
2 H 0.500000 0.500000 0.500000 0.500000
Fazit: Mit und ohne CI kommt hier das Gleiche heraus (für den Grundzustand; für den angeregten Zustand aber gravierende Unterschiede, s. u.)!
311G p3
FINAL ENERGY IS -0.6017074535
AFTER 7 ITERATIONS
Bindungsenergie = 0.10171 (exp.:
0.102 H)
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
------------
EIGENVECTORS
------------
1 2 3 4 5
-1.1205 -0.2710 -0.0287 -0.0287 -0.0221
A1G A2U EU EU A1G
1 H 1 S 0.200430 0.163686 0.000000 0.000000 -0.058847
2 H 1 S 0.356770 0.448102 0.000000 0.000000 -0.574811
3 H 1 S 0.057079 0.953999 0.000000 0.000000 0.821663
4 H 1 X 0.000000 0.000000 0.000000 0.011185 0.000000
5 H 1 Y 0.000000 0.000000 0.011185 0.000000 0.000000
6 H 1 Z -0.003326 0.002960 0.000000 0.000000 0.006267
7 H 1 X 0.000000 0.000000 0.000000 -0.000908 0.000000
8 H 1 Y 0.000000 0.000000 -0.000908 0.000000 0.000000
9 H 1 Z -0.042966 0.017089 0.000000 0.000000 0.012482
10 H 1 X 0.000000 0.000000 0.000000 0.540296 0.000000
11 H 1 Y 0.000000 0.000000 0.540296 0.000000 0.000000
12 H 1 Z -0.028597 -0.036737 0.000000 0.000000 0.190438
13 H 2 S 0.200430 -0.163686 0.000000 0.000000 -0.058847
14 H 2 S 0.356770 -0.448102 0.000000 0.000000 -0.574811
15 H 2 S 0.057079 -0.953999 0.000000 0.000000 0.821663
16 H 2 X 0.000000 0.000000 0.000000 0.011185 0.000000
17 H 2 Y 0.000000 0.000000 0.011185 0.000000 0.000000
18 H 2 Z 0.003326 0.002960 0.000000 0.000000 -0.006267
19 H 2 X 0.000000 0.000000 0.000000 -0.000908 0.000000
20 H 2 Y 0.000000 0.000000 -0.000908 0.000000 0.000000
21 H 2 Z 0.042966 0.017089 0.000000 0.000000 -0.012482
22 H 2 X 0.000000 0.000000 0.000000 0.540296 0.000000
23 H 2 Y 0.000000 0.000000 0.540296 0.000000 0.000000
24 H 2 Z 0.028597 -0.036737 0.000000 0.000000 -0.190438
THE NUCLEAR REPULSION ENERGY IS 0.5188012247
CI
SOLUTION FOUND WITH DIRECT METHOD
STATE # 1 ENERGY = -0.601707453 keine
Änderung zu ohne CI
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 1.000000 100000000000000000000000
STATE # 2 ENERGY = -0.143193966 ohne CI:
+0.2428 (Orbitalenergie + Kern-
Kern-Abstoßungsenergie.
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
16 0.059120 000000000100000000000000
20 -0.172144 000001000000000000000000
24 0.983218 010000000000000000000000
...... END OF CI-MATRIX DIAGONALIZATION ......
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