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by clayton
Sat Dec 08, 2012 5:05 pm
Forum: Bader
Topic: DMol3 Atomic Orbital coefficients
Replies: 0
Views: 17737

DMol3 Atomic Orbital coefficients

How can the atomic orbital coefficients, from which the contribution of atoms to the molecular orbital, be determined?
I wish to determine the atomic orbital coefficients of the HOMO and LUMO.

I am aware that the .tpvec file holds the molecular orbital coefficients….however, the file is in binary ...