Molekel and Nwchem Ouput

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I have been considering several programs for creating electrostatic potential maps (Avogadro, Spartan, ECCE, etc.) and so far Molekel produces the best results I have seen. Despite this quality they desgined the software to maily support Gaussian .log files. From thier documentation they state that electrostatic potential maps can be calculated from molecular orbital ceofficents or read from a desity matrix. After comparing the gaussian output file and nwchem output I think the molecular orbital coefficents and eigenalues are ouputed with nwchem as they are in gaussian but in a different format. Does anyone have a script to convert this data into gaussian format? I know of openbabel however that only reads guassian log files and does not write them.

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Just looked at the Molekel website. It suggests it does read NWChem output files, see http://molekel.cscs.ch/wiki/pmwiki.php/ReferenceGuide/FileFormats . I have not tested if it works.

It also can read in Gaussian cube files, which is something NWChem can generate.

Bert

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Hello, I would like to visualise orbitals from an NWchem output file, too. Did you succeed in using Molekel?
Best,

Silvio

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Hello Silvio

Nwchem 8.8 can produce MOLDEN output file according to the documentation
http://www.nwchem-sw.org/index.php/Development:Properties#Moldenfile
If you set MOLDEN_NORM NONE this is exact MOLDEN format. MOLDEN 5.7 can open it and visualise orbitals.

But Molekel crashes when open this file, I wonder why MOLDEN 5.7 don't.

PS I've found the difference.

Molekel wants that in the following string should be only one whitespace between '=' and 'Alpha'
Spin= Alpha


Best Vladimir.
Edited On 5:38:31 PM PST - Mon, Nov 13th 2017 by Vladimir

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Hello Vladimir,
sorry for my late reply.

Thanks for your hints, I will try the Molden format.
Best,

Silvio

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Silvio
Please use the hotfix/release-6-8 (aka 6.8.1) NWChem tree, since it contains important fixes for the Molden output.

Here is how to get the 6.8.1 source code

git clone -b hotfix/release-6-8 https://github.com/nwchemgit/nwchem.git nwchem-6.8.1


Discussion on Molden output bugs at
https://github.com/nwchemgit/nwchem/issues/7
Edited On 10:54:07 AM PST - Wed, Feb 7th 2018 by Edoapra


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