C++ quantum-chemistry

Open-source C++ projects categorized as quantum-chemistry

Top 7 C++ quantum-chemistry Projects

  • psi4

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

  • qmcpack

    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

    Project mention: Qmcpack – Many-body Quantum Monte Carlo for structure of atoms,molecules,solids | news.ycombinator.com | 2023-04-22
  • WorkOS

    The modern identity platform for B2B SaaS. The APIs are flexible and easy-to-use, supporting authentication, user identity, and complex enterprise features like SSO and SCIM provisioning.

  • dftcxx

    C++ based DFT program for educational purposes

  • HartreeFock

    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

    Project mention: Help making plot for experiment | /r/cpp_questions | 2023-06-02

    For this one I used my own code that draws the chart: https://github.com/aromanro/HartreeFock

  • hfcxx

    Hartree-Fock C++ code

  • VQMCMolecule

    Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach

  • atrip

    High Performance library for the CCSD(T) algorithm in quantum chemistry

  • InfluxDB

    Power Real-Time Data Analytics at Scale. Get real-time insights from all types of time series data with InfluxDB. Ingest, query, and analyze billions of data points in real-time with unbounded cardinality.

NOTE: The open source projects on this list are ordered by number of github stars. The number of mentions indicates repo mentiontions in the last 12 Months or since we started tracking (Dec 2020). The latest post mention was on 2023-06-02.

C++ quantum-chemistry related posts

Index

What are some of the best open-source quantum-chemistry projects in C++? This list will help you:

Project Stars
1 psi4 910
2 qmcpack 276
3 dftcxx 51
4 HartreeFock 49
5 hfcxx 28
6 VQMCMolecule 13
7 atrip 3
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