Basic Restricted-Hartree Fock Quantum Chemistry Package in Python
Current Features:
-Restricted Hartree Fock (RHF)
-Several Basis Sets - STO-3G, 3-21G, 6-31G
-Fast Two-Electron Integrals using Rys Polynomials (Numerical Rys Quadrature and Chebyshev-Gauss Quadrature)
(Implemented in Cython)
-Numerical Differentiation and Optimization
-Rotational Constants
-Dipole Moment Calculation
-Mulliken Population Analysis
-Møller-Plesset Pertubation Theory (MP2) Energy Correction
Molecule Rendering with OpenGL
Instructions:
Windows: python setup.py build_ext --inplace compiler=mingw32
Mac/Linux: python setup.py build_ext --inplace