DMol3 Atomic Orbital coefficients
Posted: 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
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