Closed licheng-xu-echo closed 2 months 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.
Can I use this charges file (e.g. from GFN2) to affect charge distribution in _gfnffcharges?
Yes, the charges
file from a previous calculation will be read in by GFN-FF to determine the fragment charges.
I'm curious about which kind of charges (Mulliken or another) is written in output file "charges", which has no reference in the document.