/*! \page g032qmcDoc Gaussian03
\section notes Notes on running Gaussian
Options necessary:
iop(3/24=10) | Print gaussian functions
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iop(3/18=1) | Print pseudopotentials
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6d 10f | Use 6d and 10f functions, which is what the converter was written for (this requirement could be removed in the future, if someone has the will)
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Useful options
pseudo=read | read in the pseudopotentials
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gen | i.e., UHF/gen, etc. Allows you to enter the
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For example, your com file may look like
%chk=foo.chk
#P B3LYP/gen 6d 10f scf opt test iop(3/24=10) iop(3/18=1) pseudo=read
...
After running g03 (g03 foo.com, for example), you must then format the
check file as
formchk foo.chk foo.fchk
and finally you're ready to use the converter.
\section description Description
Basic usage: g032qmc -log foo.log fchk foo.fchk -out [outputoot]
Additional options:
Option | Description
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-out [comfile] | Use [outputroot] as the base for the QWalk run.
G032qmc will then create files like outputroot.slater, etc.
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-h | print help message for more advanced usage
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*/