test

Just Got Here	7:09:34 AM PST - Tue, Feb 26th 2013 basis set setup on cluster How is this supposed to be done? I get a warning from the system stating that the file does not exist: NWCHEM_BASIS_LIBRARY set to: </global/apps/nwchem/6.1/data/libraries> But: echoing it gives </global/apps/nwchem/6.1/data/libraries> Regards Et.

Forum Vet	10:09:55 AM PST - Tue, Feb 26th 2013 Can you post your basis set input and the full error message. Most likely you specified a basis set that is not in the library directory, or a typo or something has muddled the name.

Forum Vet	10:56:17 AM PST - Tue, Feb 26th 2013 Add slash "/" Et. I you are defining NWCHEM_BASIS_LIBRARY as an environment variable, you must add the "/" character at the end, e.g. export NWCHEM_BASIS_LIBRARY=/global/apps/nwchem/6.1/data/libraries/ (for bash) setenv NWCHEM_BASIS_LIBRARY /global/apps/nwchem/6.1/data/libraries/ (tcsh/csh)

Just Got Here	2:34:18 AM PST - Wed, Feb 27th 2013 slash was from start And - do not work. BTW is there something I should know about syntax here? I tried to paste full error message, but "URL does not exist". Et.

Just Got Here	3:24:17 AM PST - Wed, Feb 27th 2013 found out myself For some reason lmod does not read the trailing slash. Regards ET

Forum >> NWChem's corner >> Running NWChem