just send a sample log file.
On Tue, Mar 13, 2012 at 10:43 AM, Andriy Zhugayevych <a...@ukr.net> 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.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
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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