<![CDATA[Multiwfn forum / Natural population analysis and NBO by Multiwfn]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=604 The most recent posts in Natural population analysis and NBO by Multiwfn. Mon, 27 Dec 2021 19:07:52 +0000 FluxBB <![CDATA[Re: Natural population analysis and NBO by Multiwfn]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2173#p2173

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.

dummy@example.com (sobereva) Mon, 27 Dec 2021 19:07:52 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2173#p2173
<![CDATA[Natural population analysis and NBO by Multiwfn]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2172#p2172

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

dummy@example.com (saber) Mon, 27 Dec 2021 17:29:39 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2172#p2172
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