eplf/doc/wf.texi

@section Wave function preparation

@macro gamess
{@acronym{GAMESS} }
@end macro

@macro mcscf
{@acronym{MCSCF} }
@end macro

@macro scf
{@acronym{SCF} }
@end macro

@macro cas
{@acronym{CAS-SCF} } 
@end macro

@macro rhf
{@acronym{RHF} } 
@end macro

@macro ci
{@acronym{CI} } 
@end macro

Output files of Gaussian, Molpro and @gamess can be read to build the wave function files.
A major constraint is to realize @emph{single point} a calculation.

@subsection Using Gaussian

In the Gaussian input file, use the keywords @code{GFPRINT} and @code{pop=Full}.
In the case of @cas wave functions, use the @code{#p} keyword and the @code{SlaterDet}
attribute of the @code{CAS} keyword.

@subsection Using Molpro

Use the following options in the Molpro input file:
@itemize @bullet
@item @code{print,basis;} 
@item @code{gprint,civector;}
@item @code{gprint,orbital;}
@item @code{gthresh,printci=0.;} for @mcscf calculations
@end itemize

An @rhf calculation is mandatory before any @mcscf calculation. Be sure to
print @emph{all} molecular orbitals using the @code{orbprint} keyword.

@subsection Using @gamess

For @mcscf calculations, first compute the @mcscf single-point wave function
with the @acronym{GUGA} algorithm. Then, put the the @mcscf orbitals in the
@gamess input file, and run a single-point @acronym{GUGA} @ci calculation with
the following keywords:
@itemize @bullet
@item
@code{PRTTOL=0.0} in the @code{$GUGDIA} group
@item
@code{NPRT=2} in the @code{$CIDRT} group
@item
@code{PRTMO=.T.} in the @code{$GUESS} group
@end itemize