psiresp-base
Calculate RESP charges with Psi4
Installation
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Description
PsiRESP is a package for calculating atomic partial charges from restrained and unrestrained electrostatic potential fits. The electrostatic potentials can be calculated using QCFractal and Psi4, or provided.
About
Summary
Calculate RESP charges with Psi4
Last Updated
Apr 4, 2022 at 08:23
License
LGPL-3.0-or-later
Total Downloads
26.1K
Supported Platforms
noarch
GitHub Repository
https://github.com/lilyminium/psirespDocumentation
https://psiresp.readthedocs.io/