A general-purpose experimental quantum chemistry program.
Wiki pages: https://github.com/aoleynichenko/pyqchem/wiki
Features:
- Restricted Hartree-Fock
- MP2
- CCSD
- Equations-Of-Motion (EOM) CCSD
- CIS/TDHF
- and some others...
This code is based on the Python-written quantum chemistry program of Joshua Goings (https://github.com/jjgoings/pyqchem)
AO integrals evaluation code is based on the excellent 'toy' library written by Joshua Goings too (http://joshuagoings.com/2017/04/28/integrals/)
Required software:
- Python 2.x
- Cython (for fast AO integrals)
- NumPy
- SciPy