Electronic Structure Package with the NEO/APMO implementation
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Updated
Mar 12, 2025 - Fortran
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mp2
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The Hartree-Fock algorithm, a method for approximating the wave function and energy of a quantum many-body system by assuming that the exact N-body wave function of the system can be adequately described by a single Slater determinant. The goal of this project is to implement the HF algorithm for the H2 molecule.
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Feb 16, 2024 - Fortran
forked from CMSI SMASH dev 2.30, using this repo to try and incorporate ddpcm, nothing is working, this is just holding the code for me whilst i work on it. I do NOT own any of this code, its very good fortran mind you. However, 2 electron integrals are complex and this will take ages.
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Jun 25, 2024 - Fortran
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