autosurf/AUTOSURF-v1.3

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.

语言：Fortran · GitHub 星标：5 · Fork：1

话题：autosurf-pes · chemical-physics · gaussian · molecular-dynamics-simulation · molpro · pes · physical-chemistry · potential-energy-surfaces

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