molpro

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lmmentel / chemtools

Python tools for quantum chemical calculations

python chemistry optimization gaussian computational-chemistry molecular-simulation quantum-chemistry basis-set molpro gamessus

Updated Jan 19, 2024
Python

mizu-bai / Gaussian-MOKIT-Molpro

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Gaussian-MOKIT-Molpro

python gaussian mokit molpro

Updated Nov 4, 2024
Python

AUTOSURF is a powerful software designed to robustly compute electronic energies and incorporate them into a global potential energy surface (PES). The code completely automates all of the steps and procedures that go into fitting various classes of PESs, being well-suited for treating systems with highly-anisotropic interactions.

gaussian molecular-dynamics-simulation physical-chemistry pes chemical-physics potential-energy-surfaces van-der-waals-systems molpro autosurf-pes

Updated May 21, 2023
Fortran

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