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DDEC with psi4, or rather psi4 -> wfx #388

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mkrompiec opened this issue Sep 15, 2023 · 0 comments
Open

DDEC with psi4, or rather psi4 -> wfx #388

mkrompiec opened this issue Sep 15, 2023 · 0 comments

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@mkrompiec
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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...

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