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NWChem FAQ

GAPSS


Is the GAPSS module available?

The GAPSS module is available in the source code, however, we no longer provide any support for this module.


I get the error message "gap_parse is not in this build of NWChem", how do I get GAPSS to work?

Follow this procedure

1) cd $NWCHEM_TOP/src
2) make nwchem_config NWCHEM_MODULES="all gapss"
3) make


Can I do geometry optimizations with GAPSS?

No, the distributed version of GAPSS does not have analytical gradients.


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Updated: February 22, 2005