LTPsi

Basic Restricted-Hartree Fock Quantum Chemistry Package in Python

Current Features:<br> -Restricted Hartree Fock (RHF)<br> -Several Basis Sets - STO-3G, 3-21G, 6-31G<br> -Fast Two-Electron Integrals using Rys Polynomials (Numerical Rys Quadrature and Chebyshev-Gauss Quadrature) (Implemented in Cython)

-Numerical Differentiation and Optimization<br> -Rotational Constants<br> -Dipole Moment Calculation<br> -Mulliken Population Analysis<br> -Møller-Plesset Pertubation Theory (MP2) Energy Correction <br> Molecule Rendering with OpenGL <br>

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Instructions:

<hr> Windows: python setup.py build_ext --inplace compiler=mingw32<br> Mac/Linux: python setup.py build_ext --inplace