CCL: Natural Transition Orbitals (NTO)

[Soren Eustis <soreneustis]_[gmail.com>]

Title: Natural Transition Orbitals (NTO)

 Greetings.  I am using G09 to calculate the NTOs for
 a bridged ring compound.  I have managed to get everything to work nicely
 (including saveNTO), but I need some help interpreting the output. 
 
 When I visualize the .fch file, I am unsure what part I am looking at.  Is
 the HOMO the ‘particle’ as described in Martin, JCP 118 4775 (2003)?
  If that is true, perhaps the HOMO-1 is the ‘hole’.  Thus,
 the HOMO represents the orbital to which the excited electron
 ‘landed’ and the LUMO is the vacant orbital?  I could imagine
 the same scenario, but with the HOMO the ‘hole’ and the LUMO the
 ‘particle’.
 
 Does anyone have experience with this method?  Thanks in advance!
 
 Kind regards,
 
 Soren
 -- 
 Dr. Soren N. Eustis
 ETH – Zurich
 Institute for Biogeochemistry and Pollutant Dynamics
 Universitatstrasse 16
 8092 Zurich
 
 +41 44 632 93 48 (office)
 +41 44 632 14 38 (fax)
 
 soren^^env.ethz.ch