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adcc

adcc: Seamlessly connect your program to ADC

ai_energies

Ab Initio Energies

ambit

aquarius

Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Aquarius is primarily focused on iterative methods such as CC, CI, and EOMCC.

arpack-arma

A header-only C++ redesign of ARPACK using the Armadillo library

bagel

Brilliantly Advanced General Electronic-structure Library

basis_set_exchange

A repository for quantum chemistry basis sets

basis_sets

Here you can find all my published basis sets

book

The Rust Programming Language

clusterdec

Cluster decomposition

cmdline

A Command Line Parser

cppcheck

static analysis of C/C++ code

crest

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

diatomic_reference

Reference data for diatomic molecules

erkale

ERKALE -- HF/DFT from Hel

exchcxx

Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++

fosschemistry

Computational chemistry with free and open source software

gau2grid

Fast computation of a gaussian and its derivative on a grid.

gauxc

GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.

helfem

Finite element methods for electronic structure calculations on small systems

horton

HORTON: Helpful Open-source Research TOol for N-fermion systems

integratorxx

iqmol

IQmol is an open source molecular editor and visualization package

iqmol3

IQmol version 3

libcint

general GTO integrals for quantum chemistry

libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics

libintx

macis

A modern C++ library for high-performance configuration interaction methods

mrchem

MultiResolution Chemistry

mrcpp

MultiResolution Computation Program Package