NWChem Frequently Asked Questions

| NWChem Home | Security & Privacy | PNNL
| Next FAQ Catagory | Return to Main FAQ
# NWChem FAQ ## GAPSS Is the GAPSS module available? I get the error message "gap_parse is not in this build of NWChem", how do I get GAPSS to work? Can I do geometry optimizations with 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. NWChem | Capabilities | Platforms | Download | User's Manual | Programmer's Manual | Release Notes | FAQ Known Bugs | Support | Tutorial | Contributors | Benchmarks | Search | Mol Sci. Soft. Group | Citation Contact: NWChem Support Updated: February 22, 2005