done -- I like the idea of two different models, but that's not the case
in any of the other readers, so I think we'll stick with it here. Note that
you can select for one or the other using FILTER:
2 models
41 molecular orbitals in model 1.2
$ load "" filter "Natural"
2 models
10 molecular orbitals in model 1.2
$ load "" filter "Molecular"
2 models
31 molecular orbitals in model 1.2
So that's a simple way to load them into two different models. Just load
the file and load append the same file, with the two different filters.
On Sat, Jul 21, 2012 at 5:46 PM, Andriy Zhugayevych <a...@ukr.net> wrote:
> Gaussian can produce natural transition orbitals (NTO) in the log-file by
> running
>
> # B3LYP 6-31g gfprint pop(full,nto) TD Density(transition=<transition
> number>)
>
> In the log-file the NTO are listed under the keyword "Alpha spin Natural
> Transition Orbitals" (the meaning of the eigenvalues is described in the
> paper cited in the Gaussian manual) whereas the ordinary molecular orbitals
> (MO) are listed under the keyword "Molecular Orbital Coefficients" (they
> are visualized by Jmol). To make the NTO visible for Jmol insert a line
> containing the keyword "Molecular Orbital Coefficients" just after the line
> containing the keyword "Alpha spin Natural Transition Orbitals". The sample
> log-file (patched) is attached: the first 10 orbitals are NTO and the rest
> are MO.
>
> Of course, this is not the best way, that is why I'm asking
> Jmol-developers for a native solution. Moreover it would be convenient to
> have NTO and MO put in two different models (frames).
>
>
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>
--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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