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Psi4 doesn't output wfx files, so it is incompatible with chargemol. But Psi4 can generate molden files which can later be converted to wfx with molden2aim (or perhaps MultiWFN), this is how I interfaced Turbomole to chargemol back in the day. Unfortunately, molden2aim is a Fortran code without a conda or pip installer. Is anyone aware of any alternatives? Otherwise, the best solution would be to package molden2aim (and a convenience script) into an installer...
The text was updated successfully, but these errors were encountered:
Psi4 doesn't output wfx files, so it is incompatible with chargemol. But Psi4 can generate molden files which can later be converted to wfx with molden2aim (or perhaps MultiWFN), this is how I interfaced Turbomole to chargemol back in the day. Unfortunately, molden2aim is a Fortran code without a conda or pip installer. Is anyone aware of any alternatives? Otherwise, the best solution would be to package molden2aim (and a convenience script) into an installer...
The text was updated successfully, but these errors were encountered: