lukaswittmann/hartree-fock

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.

语言：Fortran · GitHub 星标：3 · Fork：0

话题：hartree-fock · mp2 · quantum-chemistry · rhf · scf · uhf

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