Thanks a lot, Bob! This is great! it is running nicely and fast. I'll also try it also on other files I don't have at hand.
Thanks again. All the best, Max On 07. 04. 15 19:49, Robert Hanson wrote: > 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 >>>> >>>> >>>> ------------------------------------------------------------------------------ >>>> 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 >>>> _______________________________________________ >>>> Jmol-users mailing list >>>> Jmol-users@lists.sourceforge.net >>>> https://lists.sourceforge.net/lists/listinfo/jmol-users >>>> >>> >>> >>> >>> -- >>> 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 > > > > _______________________________________________ > Jmol-users mailing list > Jmol-users@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/jmol-users > ------------------------------------------------------------------------------ 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 _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
