frankwswang / Quiqbox.jl Star 31 Code Issues Pull requests Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems. julia quantum automatic-differentiation molecule computational-chemistry quantum-chemistry hartree-fock electronic-structure basis-set many-body-physics molecular-integrals Updated May 21, 2024 Julia
ifilot / pyqint Star 23 Code Issues Pull requests Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations computational-chemistry quantum-chemistry hartree-fock molecular-orbital-theory molecular-integrals molecular-orbital gaussian-type-orbitals Updated Jul 15, 2024 Python
dzik143 / hfr-cpp Star 1 Code Issues Pull requests [ARCHIVE/2009] Hartree-Fock-Roothan (C++) cplusplus quantum-chemistry gto hartree-fock lcao gaussian-orbitals contracted-gto molecular-integrals Updated Oct 26, 2020 C++
dzik143 / hfr-f77 Star 1 Code Issues Pull requests [ARCHIVE/2008] Hartree-Fock-Roothan method (F77) public-domain quantum-chemistry quantum-chemistry-programs gto hartree-fock fortran77 lcao gaussian-orbitals molecular-integrals Updated Oct 26, 2020 Fortran