yidapa / hfsolver

Hartree Fock solver

Atomic and Molecular Solver

hfsolver is a quantum chemistry solver. Features:

• Roothaan-Hartree-Fock equations for closed shell molecules
• radial Roothaan-Hartree-Fock equations for closed shell atoms
• second-order single particle many body Green's function (total energy, ionization potentials and electron affinities)
• many body perturbation theory (MBPT), order 2, 3 and 4
• Debye screening of electron-nucleus and electron-electron interactions

Bases:

• finite element (FE), Slater Type Orbitals (STO) and Gaussian Type Orbitals (GTO) basis for atoms
• GTO for molecules. It can use Libint for two-particle integrals or the built-in code based on PyQuante.

How to build

Only cmake, Lapack and gfortran is needed:

cmake .
make

Additional features can be turned on in CMakeCache.txt or on the command line. See the CMakeLists.txt for available options.

License

All code is BSD licensed, except for files taken from other projects (some use a BSD license, some do not). See the LICENSE file for more information.