Andriy, that file looks oddly flawed.
Natural Orbital Coefficients:
1 2 3 4 5
Eigenvalues -- 2.00000 2.00000 2.00000 2.00000 2.00000
1 1 C 1S 0.03807 0.23941 0.96961 0.01811 -0.04011
I guess they are just putting the occupancies on the Eigenvalues line since
NO's do not have eigenvalues.
OK, that's fixed.
http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip -- uploading
now; should be there in about 5 minutes.
2012/3/16 Andriy Zhugayevych <[email protected]>
> The file is attached.
>
>
>
> > just send a sample log file.
>
>
>
> > On Tue, Mar 13, 2012 at 10:43 AM, Andriy Zhugayevych <azh@...> wrote:
>
> > Gaussian can produce natural orbitals instead of molecular orbitals in
> the
> > log-file: just change "gfprint pop(full)" to "gfprint pop(full,NO)" in
> the
> > keyline. Unfortunately the resulting log-file is not readable by Jmol
> > because of two features: 1) instead of "Molecular Orbital Coefficients:"
> > the log-file is now contain "Natural Orbital Coefficients:"; 2) the
> orbital
> > population line (e.g. " O O O V V") is missing for natural orbitals
> because
> > the population is given by the eigenvalues. I would suggest to modify
> Jmol
> > code to be able to read natural orbitals because the latter are much more
> > informative than molecular orbitals (except the case when they are
> > identical).
>
>
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
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http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
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it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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