http://www.shanxitv.org/wfnbbs/viewtopic.php?id=604 Mon, 27 Dec 2021 19:07:52 +0000 FluxBB http://www.shanxitv.org/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.

]]> Mon, 27 Dec 2021 19:07:52 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=2173#p2173 http://www.shanxitv.org/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

]]> Mon, 27 Dec 2021 17:29:39 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=2172#p2172 久久精品国产99久久香蕉