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Main input groups
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Purpose:
Add extra terms to the Hamiltonian (for finite field calculations).
- .FIELD TERM
-
Default = no fields.
SPMquot
READ (LUINP,*) EFIELD(NFIELD)"
SPMquot
READ (LUINP,'(1X,A8)') LFIELD(NFIELD)"
Enter field strength (in au) and label,
where label is a MOLECULE-style property label produced
by the property program, See Chapter
.
- .PRINT
-
Default = 0.
SPMquot
READ (LUINP,*) IPRH1"
If greater than zero:
print the one-electron Hamiltonian matrix, including
specified field-dependent terms, in AO basis.
Comments:
Up to 20 simultaneous fields may be specified by repeating the
".FIELD TERM
" keyword.
The field integrals are read from file LUPROP with the specified label.
Kenneth Ruud
Sat Apr 5 10:26:29 MET DST 1997