#1 Thu Aug 29, 2019 10:22 pm
Registered: Jan 2017
I recently met a problem with QChem when I was trying to print out the MOs and electronic density of Li atom (in ROHF calculation).
I manually integrated the printed density, but only get 2 (which should be 3, no?). And also I integrated the 1st alpha MO, it gave 1.18 instead of 1...
Does anyone know this kind of problem? Did I use the wrong input or there is a bug in QChem?
Many thanks and Best,