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autosurf / AUTOSURF-v1.3

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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
  • Updated May 21, 2023
  • Fortran

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