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Input-File zur Erzeugung besserer Start-MO's
!
! H2-Molekuel
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE COORD=ZMT NZVAR=1 $END
$SYSTEM TIMLIM=10 MEMORY=1000000 $END
$BASIS GBASIS=STO NGAUSS=3 $END
$GUESS GUESS=HUCKEL $END
$DATA
H2-Molekuel
DNH 4
H
H 1 0.74
$END
Der daraus resultierende Punch-File h2_3g_opt.pnc (letzter Teil):
----- RESULTS FROM SUCCESSFUL RHF GEOMETRY SEARCH -----
----- COORDS, ORBS, GRADIENT, AND APPROX. HESSIAN -----
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 -0.3561148224
--- OPTIMIZED RHF MO-S --- GENERATED AT
7:56:35 LT 21-FEB-2003
E= -1.1175058852, E(NUC)= 0.7429868346
$VEC
1 1 5.45858729E-01 5.45858729E-01
2 1 1.24624304E+00-1.24624304E+00
$END
POPULATION ANALYSIS
H 1.00000 0.00000 1.00000 0.00000
H 1.00000 0.00000 1.00000 0.00000
MOMENTS AT POINT 1 X,Y,Z= 0.000000 0.000000 0.000000
DIPOLE 0.000000 0.000000 0.000000
$GRAD
E= -1.1175058852 GMAX= 0.0000003 GRMS= 0.0000002
H 1. 0.0000000000E+00 0.0000000000E+00 -2.8370450211E-07
H 1. 0.0000000000E+00 0.0000000000E+00 2.8370450211E-07
$END
CAUTION, APPROXIMATE HESSIAN!
$HESS
ENERGY IS -1.1175058852 E(NUC) IS 0.7429868346
1 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 2 0.00000000E+00
2 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 2 0.00000000E+00
3 1 0.00000000E+00 0.00000000E+00 5.70944919E-01 0.00000000E+00 0.00000000E+00
3 2-5.70944919E-01
4 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 2 0.00000000E+00
5 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 2 0.00000000E+00
6 1 0.00000000E+00 0.00000000E+00-5.70944919E-01 0.00000000E+00 0.00000000E+00
6 2 5.70944919E-01
$END
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -1.1175058852
0.000000000E+00 0.000000000E+00-2.837045021E-07 0.000000000E+00 0.000000000E+00
2.837045021E-07
0.000000000E+00 0.000000000E+00 0.000000000E+00
$END
Den markierten Bereich kopieren und in einen neuen Input-File einfügen:
!
! H2-Molekuel
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE COORD=ZMT NZVAR=1 $END
$SYSTEM TIMLIM=10 MEMORY=1000000 $END
$BASIS GBASIS=STO NGAUSS=3 $END
$GUESS GUESS=MOREAD NORB=2
$END
$DATA
H2-Molekuel
DNH 4
H
H 1 0.74
$END
--- OPTIMIZED RHF MO-S --- GENERATED AT
8:12:47 LT 21-FEB-2003
E= -1.1175058852, E(NUC)= 0.7429868346
$VEC
1 1 5.45858729E-01 5.45858729E-01
2 1 1.24624304E+00-1.24624304E+00
$END
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