OK, the new Molden format skips entries with coef 0:
Columbus:
43 3.393160933753838E-002
44 -4.598253748351849E-003
45 0.000000000000000E+000
46 0.000000000000000E+000
47 2.594945043892112E-002
48 -1.534056772906609E-002
Dalton2015:
329 0.000001
331 -0.000001
334 -0.000001
343 -0.000002
We can work around that.
On Tue, Apr 7, 2015 at 11:25 AM, Robert Hanson <hans...@stolaf.edu> wrote:
> Unsupported basis type for atomno=1: 9G
>
> It should be able to just skip those.
> Also, there's a normalization problem....
>
> will get back to you
>
> Bob
>
>
> On Tue, Apr 7, 2015 at 10:37 AM, Latévi Max LAWSON DAKU <
> max.law...@unige.ch> wrote:
>
>> 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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>
>
>
> --
> Robert M. Hanson
> Larson-Anderson Professor of Chemistry
> Chair, Department of Chemistry
> 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
>
>
--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department of Chemistry
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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