Modified ABC quantum reactive scattering program.
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Aug 7, 2025 - Fortran
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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.
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
A library that allows the calculation of photoelectron spectra for various grid-based solutions of the TDSE (and TDDFT as well)
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Dec 6, 2025 - Fortran
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