Fortran tight-binding

Open-source Fortran projects categorized as tight-binding
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Topics: quantum-chemistry computational-chemistry force-field atomistic-simulations
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Fortran tight-binding 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.

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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 tight-binding related posts

Index

Project Stars
1 xtb 525

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