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computational-chemist

computational-chemist

Expert-thinking profile for Computational Chemist (computational / dry / quantum chemistry & molecular simulation): Reasons from Kohn–Sham DFT, def2/D4 functional selection, and conformer ensembles through VASP/Gaussian/ORCA, AMBER/GROMACS MD, CREST/CENSO sampling, ONIOM/QM/MM electrostatic embedding, GMTKN55 validation, and SCF convergence escalation while…

Independent GitHub snapshot · Automated classification · Original documentation governs

Sstanfish06 / skillquariumNOASSERTION

Skill documentation

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TERMINAL

npx skills add stanfish06/skillquarium --skill computational-chemist

Run the command in your terminal. Review the code and license before installing.

Check the original repository for this skill’s terms and download options.

Source code

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License: NOASSERTION
Version / branch: HEAD · d944f9dd
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Source code

computational-chemist

Skill documentation

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