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Re: Alternative NBO code / moden-format

Wenli Zou
qcband@gmail.com


Hello,

Please use the Molden program to open Firefly output and save a Molden file. See "19. Molden" and the picture in
http://zorkzou.github.io/Molden2AIM/readme.html

You can also do NBO calculations using the standalone GENNBO. An old but free version NBO 3.0 still works: http://www.ccl.net/cca/software/SOURCES/FORTRAN/nbo/index.shtml
Molden2AIM can convert the above Molden file into NBO .47 file.

Wenli


On Sun Mar 6 '16 4:06pm, PeterP wrote
-------------------------------------
>Dear all,
>
>
>I recently came across an alternative code for "Natural Bonding Analysis" known as JANPA package, based on Java. Here is the original paper by Nikolaienko and coworkers :  
>DOI: 10.1016/j.comptc.2014.10.002 and this the website: https://sourceforge.net/p/janpa/wiki/Home/ .

>The point is, they need molden-style input formats for their java-prgroam. They added a tool to convert NWChem and ORCA results to molden-format file but I am rather interested in how to do so with Firefly output-files oder GAMESS-US log-files.

>Here's a description what the molden-format is: http://www.cmbi.ru.nl/molden/molden_format.htmlhttp://www.cmbi.ru.nl/molden/molden_format.htmlhttp://www.cmbi.ru.nl/molden/molden_format.htmlhttp://www.cmbi.ru.nl/molden/molden_format.html
>
>
>
>Any ideas how to do that easily ?


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