Fortran computational-chemistry

Open-source Fortran projects categorized as computational-chemistry
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Topics: quantum-chemistry molecular-simulation parallel-computing molecular-dynamics Chemistry
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Top 4 Fortran computational-chemistry Projects

  • xtb

    Semiempirical Extended Tight-Binding Program Package

    • Project mention: Coordination chemistry simulations | /r/comp_chem | 2023-05-18

    Have you tried using GFN2-xTB (https://github.com/grimme-lab/xtb)? It is essentially the fastest method you could use, after forcefields, but is designed as general-purpose tool. I haven't tested it with Zn, but it's worth a try.

  • nwchem

    NWChem: Open Source High-Performance Computational Chemistry

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  • simple-dftd3

    reimplementation of the DFT-D3 program

  • Q6

    Q6 Repository -- EVB, FEP and LIE simulator.

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).

Fortran computational-chemistry related posts

Index

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

Project Stars
1 xtb 525
2 nwchem 460
3 simple-dftd3 41
4 Q6 30

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