Input

!
! H-Atom
!
$CONTRL SCFTYP=ROHF MULT=2 RUNTYP=ENERGY COORD=CART $END
$SYSTEM TIMLIM=1000 MEMORY=100000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H-Atom
C1
H 1.0 0.00000 0.00000 0.00000
$END
 

Output-File   h_sto-6g.out (ungekürzt)

Der Input-File wird wiedergegeben.

100000 WORDS OF MEMORY AVAILABLE (1 WORD = 8 Bytes)
BASIS OPTIONS
-------------
GBASIS=STO IGAUSS= 6 POLAR=NONE
NDFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F

Key words für den Basissatz. 

Links oben wird das Atomsymbol angegeben, die linke Spalte gibt an, dass es sich um das H-Atom 1 handelt. Es folgt die Schale (SHELL TYPE), hier eine Sorte von s-AO's. 3.Spalte: die Nummer der Gaußfunktionen (primitives). 4.Spalte: Exponent der e-Funktion, 5.Spalte der Koeffizient (Gewicht) der e-Funktion. In Klammern steht der Koeffizient für p-AO's.
Ein Vergleich mit der exakten 1s-Wellenfunktion des H-Atoms kann in einem MathCad-Dokument betrachtet werden.

Andere Basissätze --> H₂-Molekül 

TOTAL NUMBER OF SHELLS = 1
TOTAL NUMBER OF BASIS FUNCTIONS = 1
NUMBER OF ELECTRONS = 1
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1
NUMBER OF OCCUPIED ORBITALS (BETA ) = 0
TOTAL NUMBER OF ATOMS = 1
THE NUCLEAR REPULSION ENERGY IS 0.0000000000
THIS MOLECULE IS RECOGNIZED AS BEING LINEAR. (hier ist diese Aussage natürlich gegenstandslos)

$CONTRL OPTIONS
---------------
SCFTYP=ROHF    RUNTYP=ENERGY    EXETYP=RUN
MPLEVL= 0      LOCAL =NONE      UNITS =ANGS
MULT = 2       ICHARG= 0        MAXIT = 30
NPRINT= 7      IREST = 0        COORD =CART
ECP =NONE      NORMF = 0        NORMP = 0
ITOL = 20      ICUT = 9         NZVAR = 0
NOSYM = 0      INTTYP=POPLE     GEOM =INPUT
PLTORB= F      MOLPLT= F        RPAC = F
AIMPAC= F      FRIEND=          CITYP =NONE
Diese Auflistung aller key words in $CONTRL ist ganz instruktiv in dem Sinn, dass man sieht, was alles möglich ist.

$SYSTEM OPTIONS
---------------
KDIAG = 0    MEMORY= 100000    TIMLIM= 60000.0 SEC.
COREFL= F    PTIME = F         XDR = F
BALTYP=NXTVAL
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1     IEFLD = 0    IEPOT = 0    IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1    NORDER= 0    SCHWRZ= F
ATTENTION! AO INTEGRALS WILL BE PACKED.
THRESHOLD FOR PACKING PKTHR = 0.10000000D-01
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTOFF = 1.0E-09
MPTRAN = 0 DIRTRF = F
AOINTS =DUP IREST = 0

Eine Menge an Optionen ist als Standard (default) gesetzt.

------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER=1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 1
..... DONE SETTING UP THE RUN .....
CPU TIME: STEP = 0.55 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.55 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.06 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL    NORB = 0    NORDER= 0
MIX = F          PRTMO = F   SYMDEN= F
TOLZ = 1.0E-08   TOLE = 1.0E-05
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 651 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
1 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
1=A
...... END OF INITIAL ORBITAL SELECTION ......
CPU TIME: STEP = 0.11 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.11 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34394 WORDS OF MEMORY.
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.11 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.11 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
--------------------
ROHF SCF CALCULATION
--------------------
NUCLEAR ENERGY = 0.0000000000
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= 8032 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -0.471039054 -0.471039054 0.000000000 0.000000000
2 1 -0.471039054 0.000000000 0.000000000 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -0.4710390542 AFTER 2 ITERATIONS
Der exakte Wert ist: -0.50000
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
------------
EIGENVECTORS
------------
            1
         -0.4710
            A
1 H 1 S 1.000000
Es gibt nur 1 Orbital; die Energie des Elektrons in diesem Orbital beträgt -0.4710 h (die exakte Energie beträgt -0.5 h).

...... END OF ROHF CALCULATION ......
CPU TIME: STEP = 0.16 , TOTAL = 1.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.16 , TOTAL = 1.0 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-------------------------------
properties for the ROHF density
-------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -0.4710390542
TWO ELECTRON ENERGY = 0.0000000000
NUCLEAR REPULSION ENERGY = 0.0000000000
------------------
TOTAL ENERGY = -0.4710390542
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.0000000000
NUCLEUS-ELECTRON POTENTIAL ENERGY = -1.2395612092
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
------------------
TOTAL POTENTIAL ENERGY = -1.2395612092
TOTAL KINETIC ENERGY = 0.7685221550
VIRIAL RATIO (V/T) = 1.6129153872     (müsste 2.000 sein)
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
1.000000
1 1.000000
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 1.000000 1.000000
----- POPULATIONS IN EACH AO -----
         MULLIKEN  LOWDIN
1 H 1 S  1.00000  1.00000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
      1
1 1.0000000
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 1.000000 0.000000 1.000000 0.000000
-------------------------------
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
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 1.000 0.000 1.000
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 H 1.0 0.5358159
Die Spindichte am H-Atom müsste eigentlich 0.5 sein.
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
CPU TIME: STEP = 0.17 , TOTAL = 1.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.17 , TOTAL = 1.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
......END OF NBO ANALYSIS......
CPU TIME: STEP = 0.05 , TOTAL = 1.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 1.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
100000 WORDS OF DYNAMIC MEMORY USED

Weitere Details, die für Moleküle wichtig sind, finden sich bei den entsprechenden Output-Files.

Atomenergien für verschiedene Basissätze