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1. ValeevGroup/mpqc ValeevGroup/mpqc Public

   The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.

   C++ 66 24

2. xwang862.github.io xwang862.github.io Public

   A personal website to host my CV, publications, notes, derivations, code snippets, etc.

   Ruby

3. psi4/psi4 psi4/psi4 Public

   Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

   C++ 968 446

4. ValeevGroup/tiledarray ValeevGroup/tiledarray Public

   A massively-parallel, block-sparse tensor framework written in C++

   C++ 255 52

5. .dotfiles .dotfiles Public

   a collection of all important dotfiles

   Shell

6. pyscf pyscf Public

   Forked from pyscf/pyscf

   Python module for quantum chemistry

   Python 2