Dear Bob,
Using Jmol 13.2.0 or 14.2.13_2015.03.23, I'm not able to view molecular
orbitals output in molden format by the program package dalton2015. I'm
however able to see them with gmolden version 5.2.2.
The number of available orbitals is correctly detected and printed by
jmol. But it is not possible to view them using the "mo" command or the
"surfaces" menu. You improved the support of the molden format for the
13.x. release, enabling the support of g-i basis functions, which are
actually ignored. But I haven't used jmol for visualizing MOs for long
and I cannot tell what can go wrong.
I used jmol 3.2.0 or 14.2.13_2015.03.23 to view the MOs in the
"columbus.molden" file: this worked great! The "columbus.molden" file
can be found in the archive "molden_test.tar.gz" which is available
online, for 30 days, at the address
http://dl.free.fr/f6KsenkB8
In this archive, there is also the problematic molden file
"dalton2015.molden". The main difference I see between the formats used
for describing the MOs in "columbus.molden" and in "dalton2015.molden"
is that in the latter only the non-vanishing coefficients are given.
Please do not hesitate to contact me for any further information you may
need. I thank you in advance for your help.
All the best,
Max
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