C++ computational-chemistry

Open-source C++ projects categorized as computational-chemistry
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Topics: quantum-chemistry Chemistry Physics Python Desktop
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Top 3 C++ computational-chemistry Projects

  • psi4

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

  • avogadrolibs

    Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

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  • 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

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).

C++ computational-chemistry related posts

Index

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

Project Stars
1 psi4 920
2 avogadrolibs 408
3 HartreeFock 50

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