Max,
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?
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?
Bob Hanson
On Thu, May 2, 2013 at 3:30 AM, Latévi Max LAWSON DAKU
<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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