Fortran quantum-chemistry

Top 3 Fortran quantum-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

  • 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.

  • simple-dftd3

    reimplementation of the DFT-D3 program

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 2023-05-18.

Fortran quantum-chemistry related posts

Index

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

Project Stars
1 xtb 519
2 nwchem 453
3 simple-dftd3 41
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