Input Example 1:
Hexamer UHF Ci symmetry 3.11.1997
KSCF=10 Maximum number of SCF iterations CHARGE=0 Charge of the molecule
EMAX=10. CI energy cutoff HARTREE=1 0: no 1: Hartree extrapolation TESTOUT=0 0: no 1: Test output
CICALC=1 0: no 1: CI calculation is performed TRIPLET=0 0: no 1: Triplet states
DOUBEX=1 0: no 1: Doubly excited configurations FRATEV=0 0: no 1: Fratev parameter set
NISHOHNO=0 0: no 1: Ohno parameter set NMR=0 0: no 1: NMR shifts calculation VECOUT=1 0: no 1: eigenvectors to be plotted out The next card is organized in the following way:
Atomic number (1: Hydrogene, 6 Carbon, 99 Dummy atom) Atomic weight of atom; normally 0 may be written
Bond length
Symmetry condition for bond length Bond angle
Symmetry condition for bond angle Dihedral angle
Symmetry condition for dihedral angle
Number of center to which the actual center is bonded Number of center with which a bond angle is formed Number of center with which a dihedral angle is formed ENDE
Input Example 2: Taxotere 7.7.1997
KSCF=20 Maximum number of SCF iterations CHARGE=0 Charge of the molecule
EMAX=8. CI energy cutoff HARTREE=1 0: no 1: Hartree extrapolation TESTOUT=0 0: no 1: Test output
CICALC=1 1: no 1: CI calculation is performed TRIPLET=0 0: no 1: Triplet states
DOUBEX=0 0: no 1: Doubly excited configurations FRATEV=0 0: no 1: Fratev parameter set
NISHOHNO=0 0: no 1: Ohno parameter set NMR=0 0: no 1: NMR shifts calculation VECOUT=1 0: no 1: eigenvectors to be plotted out The next card is organized in the following way:
Atomic number (1: Hydrogene, 6 Carbon, 99 Dummy atom) Atomic weight of atom; normally 0 may be written
Bond length
Symmetry condition for bond length Bond angle
Symmetry condition for bond angle Dihedral angle
Symmetry condition for dihedral angle
Number of center to which the actual center is bonded Number of center with which a bond angle is formed Number of center with which a dihedral angle is formed ENDE
