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grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
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Which kind of charges is written in "charges" file #598

Closed licheng-xu-echo closed 2 months ago

licheng-xu-echo commented 2 years ago

I'm curious about which kind of charges (Mulliken or another) is written in output file "charges", which has no reference in the document.

awvwgk commented 2 years ago

The charges file contains the atomic partial charges calculated by Mulliken population analysis. The charges directly map to the central quantity in tight-binding, which is the population at the atomic sides.

epunzal2 commented 2 years ago

Can I use this charges file (e.g. from GFN2) to affect charge distribution in _gfnffcharges?

awvwgk commented 2 years ago

Yes, the charges file from a previous calculation will be read in by GFN-FF to determine the fragment charges.