molecular-integrals

There are 4 repositories under molecular-integrals topic.

  • frankwswang/Quiqbox.jl

    Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.

    Language:Julia31342

  • ifilot/pyqint

    Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations

    Language:Python234138

  • dzik143/hfr-cpp

    [ARCHIVE/2009] Hartree-Fock-Roothan (C++)

    Language:C++1102

  • dzik143/hfr-f77

    [ARCHIVE/2008] Hartree-Fock-Roothan method (F77)

    Language:Fortran1100