Dear Siester users, I got the results of Mulliken charge (see my attachment), but how to evaluate the contribution of different atomic orbitals? My system is Platinum (Pt, 5d96s1). Is the main attributor to its stability 5dx2-y2, 5dxy, or 5dz2?
Thanks in advance! Best regards, C. H. Hu
siesta_question.dat
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