Hi,

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,

Yang