Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
-
Updated
Jun 20, 2024 - C++
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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
Efficient parallel quantum chemistry DMRG in MPO formalism
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
Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
C++ based DFT program for educational purposes
The release-only repository of the subsystem focused quantum chemistry code Serenity
Reusable DFT Grids for the Masses
Niedoida is a general-purpose quantum-chemical and microelectrostatic package
molecule and crystal editor written in c++
C++ and Python library for Polarizable Embedding
An open-source library for reduced-density matrix-based analysis and computation
Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach
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."