molpro

There are 0 repository under molpro topic.

• lmmentel / chemtools

  Python tools for quantum chemical calculations

  pythonquantum-chemistrymolprogamessusbasis-setoptimizationmolecular-simulationgaussianchemistrycomputational-chemistry
  Language:Python 17

• mizu-bai / Gaussian-MOKIT-Molpro

  Gaussian-MOKIT-Molpro

  gaussianmokitmolpropython
  Language:Python 7

• 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.

  potential-energy-surfacesphysical-chemistrymolecular-dynamics-simulationvan-der-waals-systemschemical-physicspesmolprogaussianautosurf-pes
  Language:Fortran 5