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Projects in Awesome Lists tagged with psi4

A curated list of projects in awesome lists tagged with psi4 .

https://github.com/lilyminium/psiresp

RESP with inter- and intra-molecular constraints in Psi4.

atomic-charges molecular-dynamics psi4 python

Last synced: 15 Oct 2024

https://github.com/molssi-seamm/psi4_step

A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.

computational-chemistry computational-materials-science molssi molssi-seamm psi4

Last synced: 10 Nov 2024