NWChem FAQGAPSS
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.
Contact: NWChem Support Updated: February 22, 2005 |