VMD-L Mailing List

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Sat Mar 23 2019 - 23:03:50 CDT

I just noticed that when I load orbitals using the OrcaViewer plugin, the orbital numbers don't match up with the orbital numbers in the Graphical Representation window. If I click on HOMO in the OrcaViewer, which for me is Orb. Number 117, then a representation is created in the Graph. Rep. window, but the orbital number says 118. The Graph. Rep. window is always one number higher than the OrcaViewer. Which one do I trust?

Kelly L. McGuire

PhD Candidate

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602