Python tools for quantum chemical calculations
python chemistry optimization gaussian computational-chemistry molecular-simulation quantum-chemistry basis-set molpro gamessus
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Jan 19, 2024 - Python
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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
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May 21, 2023 - Fortran
Automatic Electronic Lab Notebook logger for computational chemistry HPC clusters. Integrates Slurm job submission with eLabFTW via auto-parsing of Quantum chemistry input/output files.
computational-chemistry cp2k ambermd slurm-cluster elabftw electronic-lab-notebook orca-quantum-chemistry molpro
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Apr 24, 2026 - Python
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