On Wed, Nov 16, 2011 at 3:43 PM, Jörg Saßmannshausen <
[email protected]> wrote:
> Hi Bob and Jonathan,
>
> many thanks for the prompt reply.
> It was actually me looking into the output file (by means of wxmacmolplt)
> when
> I spotted the problem.
> Unfortunately, looking into the log file directly is only feasible with
> small
> molecules (hence my water example) and not with larger ones.
>
>
In what sense "looking" and in what sense "only feasible for small
molecules"? Is there something still to fix there?
> Also, I spotted a second potential problem here: If the output file does
> contain a NBO5 calculation as well, the orbitals shown are those from the
> NBO
> calculation, at least I think so, and not 'normal' ones, if that does make
> sense. I post that here in case somebody else is running into the same
> problems.
>
That's correct. If you include NBO orbitals, then Jmol presumes you want to
see them. From the documentation:
GAMESS, GAUSSIAN, GenNBO, Jaguar, NWChem, PSI, and QCHEM
*FILTER "xxx"*
where "xxx" is a word on the line Jmol uses to identify a molecular
orbital. This allows selective loading of specific types of molecular
orbitals -- such as "alpha", "beta", or "NBO" -- for any of these file
types, "POPULATION" or "EDMISTON" or "PIPEK" for GAMESS. ("NBO" refers to
orbitals generated with the NBO 5.0 option *AONBO=P*; "EIGEN" or "!NBO"
will skip loading of these orbitals.)
Bob
--
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
------------------------------------------------------------------------------
All the data continuously generated in your IT infrastructure
contains a definitive record of customers, application performance,
security threats, fraudulent activity, and more. Splunk takes this
data and makes sense of it. IT sense. And common sense.
http://p.sf.net/sfu/splunk-novd2d
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
