On 02. 05. 13 10:30, Latévi Max LAWSON DAKU 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?
Hi,
I have downloaded the sources and, from my understanding of
"org.jmol.adapter.readers.quantum.BasisFunctionReader.java",
it indeed seems that 'g', 'h', and 'i' basis functions are not
supported ... may I say, yet :-)
I quickly went through "org.jmol.quantum.MOCalculation.java",
and it is not obvious for me how to quickly and consistently add
the relevant support functions "addData{9G,11H,13I}()" and
appropriately adapt the class definition .. :-(
So, dear developpers, dear Bob, please consider my question/request
as a simple item in the users' wishlist :)
Best regards,
Max
>
> * 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
>
> ------------------------------------------------------------------------------
> Introducing AppDynamics Lite, a free troubleshooting tool for Java/.NET
> Get 100% visibility into your production application - at no cost.
> Code-level diagnostics for performance bottlenecks with<2% overhead
> Download for free and get started troubleshooting in minutes.
> http://p.sf.net/sfu/appdyn_d2d_ap1
> _______________________________________________
> Jmol-users mailing list
> Jmol-users@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/jmol-users
>
------------------------------------------------------------------------------
Introducing AppDynamics Lite, a free troubleshooting tool for Java/.NET
Get 100% visibility into your production application - at no cost.
Code-level diagnostics for performance bottlenecks with <2% overhead
Download for free and get started troubleshooting in minutes.
http://p.sf.net/sfu/appdyn_d2d_ap1
_______________________________________________
Jmol-users mailing list
Jmol-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-users
