NBO6 Visualization with Chemcraft

NBO6 Visualization with Chemcraft

Postby walter » Wed Mar 23, 2016 9:30 am

Hello,

I recently have been able to use the PLOT command using the default NBO3 to get the File.31-.41 and visualize these using Chemcraft. I have been trying to do the same with our NBO6 package, but I am running into problems. The NBO job completes just fine, but doesn't output the File.31-.41 as before. Can anyone provide some advice? My input file is shown:

#p b3lyp/chkbasis pop=(full,nbo6read,savenbos) gfinput gfoldprint geom=allcheck guess=(read,only)

$NBO PLOT ARCHIVE $END

Thank you for any help!
walter
 
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Joined: Wed Mar 23, 2016 9:26 am

Re: NBO6 Visualization with Chemcraft

Postby martin » Thu Apr 14, 2016 5:45 am

For a reason I do not know, the files are only generated in the scratch directory along with all other files generated by gaussian. You need to copy them manually back from this directory. Depending on how you structure your scratch directory, they might be overwritten by another run/ other calculation. I recommend creating a directory for any gaussian job running and the copy it back as a whole and clean up later.

(Be aware that the post by Oscar is spam.)
martin
 
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Joined: Thu Mar 24, 2016 3:22 am


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