[molpro-user] crystal field splitting
wl13c at my.fsu.edu
Tue Aug 25 17:11:33 BST 2015
Dear Molpro user:
I am a newbie in computational chemistry area. Recently, I want to calculate d orbital splitting of Cr in our crystal system. From the group theory analysis, I can determine the d orbitals should have configuration like (dx2-y2,dxy), (dxz,dyz),dz2. However, I can't get the quantitative splittings from ab inito calculation. Is it possible to get the orbital splitting by using Molpro? Can someone give me some hint because I never use Molpro before, but I saw some paper dealing with d-d transitions using this package. Thanks very much.
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