be sure to display model 1.2
model 1.2
prior to showing MOs.
Or, since all these have MOs and two structures (perhaps?) you could use
load "xxxx" 0
the "0" there means "the final structure only"
On Tue, Mar 24, 2015 at 4:23 PM, Romuald Poteau <
romuald.pot...@univ-tlse3.fr> wrote:
> Dear jmol users, dear Bob
> There seems to be a mistake when reading a Gaussian09 log file. The
> purpose of the calculation is to print the Kohn-Sham MOs after a previous
> optimization job (guess=check, geom=check). Since the molecule is
> symmetric, jmol reads two orientations, the so-called input orientation and
> the standard orientation. In the first one, the molecule, which is planar,
> lies in the (xz) plane (all y coordinates = 0), whereas in the standard
> orientation, the molecule lies in the (xy) plane (all z coordinates = 0).
> This is what is shown by jmol, except that in the second case the molecule
> appears to be parallel to the xy plane and it does not rotate around its
> inertia axes.
> I am currently using version 14.2.13_2015.03.23, but I notiiced the same
> problem with an earlier version of JSMol (and with the corresponding jmol
> program). Please see this webpage http://vchem3d.univ-tlse3.fr/
> vM_MO-misc.html >>> E-butadiene case.
> Is there a way to correct this behavior, or is it a bug ? In other cases,
> the shift with respect to a plane may be even larger
> Best regards
> Romuald
>
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department of Chemistry
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
------------------------------------------------------------------------------
Dive into the World of Parallel Programming The Go Parallel Website, sponsored
by Intel and developed in partnership with Slashdot Media, is your hub for all
things parallel software development, from weekly thought leadership blogs to
news, videos, case studies, tutorials and more. Take a look and join the
conversation now. http://goparallel.sourceforge.net/
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