Reading FCHK, WFN, and WFX files and computing properties.
-
Updated
Jul 2, 2024 - C++
Reading FCHK, WFN, and WFX files and computing properties.
Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
Fast and simple way to electronic structure methods.
Efficient parallel quantum chemistry DMRG in MPO formalism
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s
Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
A C++ implementation of an OFDFT based molecular force field model.
Library focused on fragment-based methods and basis-set superposition corrections
Open Computational Chemistry in C++
The release-only repository of the subsystem focused quantum chemistry code Serenity
A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
molecule and crystal editor written in c++
qpp libraries for computational chemistry[c++, python]
Hardware-tailored grouping for Pauli measurements.
Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach
High Performance library for the CCSD(T) algorithm in quantum chemistry
Add a description, image, and links to the quantum-chemistry topic page so that developers can more easily learn about it.
To associate your repository with the quantum-chemistry topic, visit your repo's landing page and select "manage topics."