Fukui indexes from NBO in Gaussian out to an Excel spreadsheet
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README.md
fukui.py
fukuiPorLote.sh

README.md

Fukui

Fukui indexes from NBO in Gaussian out to an Excel spreadsheet

Run a geometry optimization for a molecule with N electrons and use the NBO population analysis with pop=NBO; then single points for the N+1 and N-1 systems (mind the multiplicity change) at the same level of theory. The scripts herein will yield a .csv file which can be opened in any spreadsheet. The spreadsheet will also display the highest values for the f+ (nucleophilicity) and f- (electrophilicity) functions