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65 lines
1.5 KiB
Plaintext
65 lines
1.5 KiB
Plaintext
@section Wave function preparation
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@macro gamess
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{@acronym{GAMESS} }
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@end macro
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@macro mcscf
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{@acronym{MCSCF} }
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@end macro
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@macro scf
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{@acronym{SCF} }
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@end macro
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@macro cas
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{@acronym{CAS-SCF} }
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@end macro
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@macro rhf
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{@acronym{RHF} }
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@end macro
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@macro ci
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{@acronym{CI} }
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@end macro
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Output files of Gaussian, Molpro and @gamess can be read to build the wave function files.
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A major constraint is to realize @emph{single point} a calculation.
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@subsection Using Gaussian
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In the Gaussian input file, use the keywords @code{GFPRINT} and @code{pop=Full}.
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In the case of @cas wave functions, use the @code{#p} keyword and the @code{SlaterDet}
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attribute of the @code{CAS} keyword.
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@subsection Using Molpro
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Use the following options in the Molpro input file:
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@itemize @bullet
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@item @code{print,basis;}
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@item @code{gprint,civector;}
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@item @code{gprint,orbital;}
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@item @code{gthresh,printci=0.;} for @mcscf calculations
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@end itemize
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An @rhf calculation is mandatory before any @mcscf calculation. Be sure to
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print @emph{all} molecular orbitals using the @code{orbprint} keyword.
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@subsection Using @gamess
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For @mcscf calculations, first compute the @mcscf single-point wave function
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with the @acronym{GUGA} algorithm. Then, put the the @mcscf orbitals in the
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@gamess input file, and run a single-point @acronym{GUGA} @ci calculation with
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the following keywords:
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@itemize @bullet
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@item
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@code{PRTTOL=0.0} in the @code{$GUGDIA} group
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@item
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@code{NPRT=2} in the @code{$CIDRT} group
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@item
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@code{PRTMO=.T.} in the @code{$GUESS} group
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@end itemize
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