The issue of metal contained in the single-point QM cluster calculation

ChemBioHTP / EnzyHTP

EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling

https://enzyhtp-doc.readthedocs.io

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The issue of metal contained in the single-point QM cluster calculation #138

Open SangXH opened 10 months ago

SangXH commented 10 months ago

Hi, I'm wondering how metals will be included in single-point QM cluster calculations followed by wave function-based localized molecular orbital analysis using Multiwfn. thanks!