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SEDenmarkLab / molli_firstgen

In silico library generation tool box
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Concurrent/External driver NWChem issue: basis set reading #13

Closed ianrinehart closed 1 year ago

ianrinehart commented 3 years ago

NWChem will run with heavy atoms specified in the def2-svp basis set ONLY Interminal, but not inside of a concurrent instance. It seems to be happening with heavy atoms that have an ecp specified...though I'm not sure about that detail.

The point is that the nwchem software is not finding an atom in some structures only when run using a molli driver. I am trying to fix this, but it is unclear why it is happening.

In a terminal, nwchem WILL run for structures with heavy atoms which have an ECP specified for them in a basis set like def2-svp. NWChem specifies the basis and ecp in separate files, but points to the ecp with a line in the basis file for those atoms.

Even copy/pasting the ECP specification into the basis set file does not fix this error.

esalx commented 3 years ago

Could you upload your input file that worked in terminal, as well as molli generated input? As of now, it seems like the problem is with either the NWChem driver, or NWChem software.

ianrinehart commented 1 year ago

This was fixed. Closing.