• License: LGPL-3.0-or-later
• Home: https://github.com/lilyminium/psiresp
• Development: https://github.com/lilyminium/psiresp
• Documentation: https://psiresp.readthedocs.io/
• 18816 total downloads
• Last upload: 2 years and 7 months ago

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.