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Main input groups
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Purpose:
To obtain initial guess for CI vector(s).
- .PLUS COMBINATIONS
-
Use with ".STARTHDIAGONAL
" to choose plus combination
of degenerate diagonal elements (STRONGLY RECOMMENDED for
calculation of singlet states with ".DETERMINANTS
").
- .SELECT CONFIGURATION
-
READ (LUINP,*) ICONF
Select CSF (or determinant if ".DETERMINANTS
") no.
ICONF as start configuration.
- .STARTHDIAGONAL
-
Select configurations corresponding to the lowest diagonal elements in
the configuration part of the Hessian (this is the default option).
- .STARTOLDCI
-
Start from old CI-vector stored saved on the "f21" file.
Kenneth Ruud
Sat Apr 5 10:26:29 MET DST 1997