CCL: NBO and NTO Visualization
- From: Soren Eustis <soren.eustis : env.ethz.ch>
- Subject: CCL: NBO and NTO Visualization
- Date: Wed, 26 May 2010 08:52:00 +0200
Title: NBO and NTO Visualization
anyone tell me exactly how to handle the output from an NBO or NTO calculation?
I am specifically looking to visualize the NBO from a .fchk file in GV5 or
possible chemcraft.. Am I trying to visualize the density of all occupied
For the NTO, which orbital or density do I pick to visualize in order to see the
‘particle’ or the ‘hole’ as referenced in Miller, JCP,
I have found a few good sites on NBO visualization, but none on NTO. The
fact is that they are starting of at a point past where my knowledge begins!
If anyone has the time and patience to walk me through this – I would be
appreciative. It feels a bit like when I was learning C++ and very few
people I asked for advice remembered what it was like to know nothing about C++.
Thus, their advice sounded like something from a Klingon text.
Dr. Soren N. Eustis
ETH – Zurich
Institute for Biogeochemistry and Pollutant Dynamics
+41 44 632 93 48 (office)
+41 44 632 14 38 (fax)