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 <http://sourceforge.net/p/libint>_ for two-particle integrals or the built-in code based on PyQuante <http://pyquante.sourceforge.net/>_.

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.

.. image:: https://travis-ci.org/certik/hfsolver.png?branch=master :target: https://travis-ci.org/certik/hfsolver

License

All code is BSD licensed, except for files taken from other projects (some use a BSD license, some do not). See the LICENSE <https://github.com/certik/hfsolver/blob/master/LICENSE>_ file for more information.