And another question on this topic: Is it possible to select orbitals by
symmetry? In the version I am using now (14.2.15) I can adress the orbitals by
their order in energy.
$ mo 35
gives me the 35th orbital in the enery order. Is there also a possiblity to
e.g. get the 35th orbital in pointgroup b?
Best regards,
Daniel
______________________________________________________________________
Dr. Daniel Friese
Centre for Theoretical and Computational Chemistry
Universitetet i Tromsø - Norges Arktiske Universitet
Norway
Best regards also to the secret reader from the National Security Agency
________________________________
Von: Robert Hanson <hans...@stolaf.edu>
Gesendet: Dienstag, 8. September 2015 21:27
An: jmol-users@lists.sourceforge.net
Betreff: Re: [Jmol-users] Plotting molecular orbitals with jmol from a molden
input file: Problem with symmetry
Daniel, two suggestions:
1) Try 14.2
2) Send me the offending file so I can try that myself.
On Tue, Sep 8, 2015 at 4:46 AM, Friese Daniel Henrik
<daniel.h.fri...@uit.no<mailto:daniel.h.fri...@uit.no>> wrote:
Dear jmol users and developers,
Yesterday I was really happy when I found out that I can plot molecular
orbitals in JMOL by just loading a molden input file which is generated
automatically by the Dalton program. Today I tried this for another molecule
and it turned out to be that it did not work. The major difference between the
molecules is that the one I tried yesterday had no point group symmetry while
the one I tried today has it. If I request plotting for e.g. orbital 80 by
typing "mo 80" in the console nothing happens. There is neither an error
message nor a result. Do I do anything wrong there or is it a bug? I am using
version 13.2.7
Thanks to everybody who takes the time to answer.
Best regards,
Daniel
______________________________________________________________________
Dr. Daniel Friese
Centre for Theoretical and Computational Chemistry
Universitetet i Tromsø - Norges Arktiske Universitet
Norway
Best regards also to the secret reader from the National Security Agency
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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
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