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Published 20 hours ago • verified publisher icon grimme-lab

Which kind of charges is written in "charges" file

Open licheng-xu-echo opened this issue 2 years ago • 3 comments

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

licheng-xu-echo avatar Mar 06 '22 11:03 licheng-xu-echo

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.

awvwgk avatar Mar 06 '22 11:03 awvwgk

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

epunzal2 avatar Mar 20 '22 23:03 epunzal2

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

awvwgk avatar Mar 21 '22 10:03 awvwgk