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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