Top 3 Fortran quantum-chemistry Projects
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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).
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 | |
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1 | xtb | 519 |
2 | nwchem | 453 |
3 | simple-dftd3 | 41 |
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