DMol3 Atomic Orbital coefficients

clayton · Post by **clayton** » Sat Dec 08, 2012 5:05 pm

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 format. Any suggestions on how I could extract these data from the calculation? I'm using DMol3 in Materials Studio 5.0

Thanks