unoccupied subspace &OT

Nichols A. Romero naro... at
Wed Apr 25 21:46:44 UTC 2007


I am working on a huge system ~ 4000 atoms. I am using OT + DIIS. For this
method, how computational
expensive is it to compute the the LUMO+ states/energies. I am sure that I
get the HOMO< states for free.

This is what I am using:

         EACH  1
         NLUMO -1
         NHOMO -1
         WRITE_CUBE F

Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)
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