bagel

Brilliantly Advanced General Electronic-structure Library

build-your-own-x

Master programming by recreating your favorite technologies from scratch.

chemps2

CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry

chronusq_public

The public repository of the Chronus Quantum (ChronusQ) Software Package

coordinate-tranform

cq_git_migration

forte

gpu_omd

A GPU based optimized McMurchie-Davidson recurrence relation method for electron repulsion integral evaluation

hartree-fock

Solution of Hartree-Fock equations within Pople's STO-3G basis set

hartreefock

A program implementing the Hartree–Fock/self-consistent field method with Gaussian orbitals

isomap

kspy-lda

Density Functional Theory Integration Grid and Local Density Approximation

libcint

general GTO integrals for quantum chemistry

libxm

Distributed-parallel C/C++ Tensor Library

lightaimd

A lightweight ab initio molecular dynamics simulation program

manifold-learning

Introduction to Manifold Learning - Mathematical Theory and Applied Python Examples (Multidimensional Scaling, Isomap, Locally Linear Embedding, Spectral Embedding/Laplacian Eigenmaps)

mcmurchie-davidson

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

md

megalochem

melon

A generic cross-platform C library, including a lot of components, frameworks and a new coroutine script language Melang.

molecularintegrals

A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals

molgw

Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters

mrh

MRH's research code

nlp-conferences-code

NLP-Conferences-Code (ACL、EMNL、NAACL、COLING、AAAI、IJCAI)

occ

Open Computational Chemistry in C++

programmingprojects

C++ Programming Tutorial in Chemistry

proteindf

Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein

psi4

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

pyenergydiagrams

This is a simple script to plot energy profile diagrams using Python and matplotlib.

pyquante2

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.