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autosurf-pes
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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.
gaussianmolecular-dynamics-simulationphysical-chemistrypeschemical-physicspotential-energy-surfacesvan-der-waals-systemsmolproautosurf-pes
- Updated
May 21, 2023 - Fortran
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