On 02. 05. 13 19:34, Robert Hanson wrote:
Max,
Dear Bob,
I thank you a lot for your kind reply.
Well, there are a couple problems with the Malden reader -- requiring
no blank line after [GTO] is an easy fix; g orbitals not implemented
(easily fixed). Maybe a bigger issue (not solvable, probably).
Q: Are you OK with ignoring the g orbitals?
Yes. They should contribute little to the molecular orbitals, which
I am interested in. Actually, if proceeding so, would it possible to
ignore 'h' and 'i' functions as well ?
There seems to be something I'm missing. There are only 492 listed MO
coefficients, but there are 711 listed atomic orbitals.
711 = 166 s + 84 p(x3) + 34 d(x5) + 15 f(x7) + 2 g(x10)
Those numbers should match. (NEED to match.)
Q: So what is 492?
This really is the number of basis functions: the basis set is made
of 492 contracted Gaussian functions, consisting each in a linear
combination of some of the 711 primitive Gaussian functions.
I guess that the manner in which the MOs are listen takes the
contractions into account.
All the best,
Max
Bob Hanson
On Thu, May 2, 2013 at 3:30 AM, Latévi Max LAWSON DAKU
<max.law...@unige.ch <mailto:max.law...@unige.ch>> wrote:
Dear Jmol users and developers,
* I am trying to visualize molecular orbitals as output by Dalton2011
in a molden format (dalton2011.molden.gz):
http://dl.free.fr/hU653l61Y
the orbitals are not detected contrarily to the molecular structure,
which is correctly displayed. This happens with the 13.0.14 and 13.1.4
releases of Jmol. Did someone already experienced this problem?
* I found that something similar happened in an earlier release
(bug #511, ticket created 2011-09-23). I have downloaded the
test file associated with this ticket (colombus.molden.gz):
http://sourceforge.net/p/jmol/bugs/_discuss/thread/3689bc64/395e/attachment/columbus.molden.gz
in this case, the orbitals are nicely displayed using both Jmol
versions.
* I have therefore tried to make the structure of the Dalton2011
output file similar to the one of the "colombus.molden" test file.
(1) By making the [Atoms] section the first one, the orbitals are
detected but they are not displayed, using 13.0.14 or 13.1.4
(dalton2011.molden_modified.gz):
http://dl.free.fr/kILB39jxu
(2) In the test file, there is no blank line between the [GTO] header
and the "1 0" line signaling the beginning of the definition of the
first atom basis set. In the Dalton2011 out, there is one blank line.
If I remove this line, the stable or development version cannot read
the file anymore: it seems 'g' atomic orbitals cannot be processed.
Is this correct?
If so, is it possible to have 'g', and even 'h' and 'i' functions
supported
in Jmol? If this not already the case.
Thanks in advance for your help :-)
All the best,
Max
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
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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