Multiwfn forum

saber

Member

Registered: 2020-06-03

Posts: 15

Natural population analysis and NBO by Multiwfn

Hello Professor Tian
is Multiwfn able to calculate or extract "natural population analysis" from the .chk or fchk file?
i restarted an opt +Freq job with the keywords opt=restart, pop=nboread... but the output file do not contain any NBO section as it should ( i need the natural population analysis) ! i want to avoid re run the optimization process for time saving purposes

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,760

Website

Re: Natural population analysis and NBO by Multiwfn

If you already have .chk file corresponding to optimized geometry, just use guess=read to use wavefunction in the .chk file as initial guess, and meantime use pop=npa to obtain NPA charges. The task should be completed very soon.