see http://chemapps.stolaf.edu/jmol/zip/jmol-14.3.13_2015.04.07.zip
On Tue, Apr 7, 2015 at 11:29 AM, Robert Hanson <hans...@stolaf.edu> wrote:
> 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
>
>
--
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
------------------------------------------------------------------------------
BPM Camp - Free Virtual Workshop May 6th at 10am PDT/1PM EDT
Develop your own process in accordance with the BPMN 2 standard
Learn Process modeling best practices with Bonita BPM through live exercises
http://www.bonitasoft.com/be-part-of-it/events/bpm-camp-virtual- event?utm_
source=Sourceforge_BPM_Camp_5_6_15&utm_medium=email&utm_campaign=VA_SF
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