NBRECVR: number of elements issue

NBRECVR: number of elements issue

Postby uccanka » Wed Feb 26, 2014 9:14 am

Hello,

Not sure if this is a bug or not, but when I include AONBO=C in the $NBO line of a .47 file for submission to gennbo6, the output file ends with " NBRECVR: number of elements issue" and no checkpoint file is produced.

Help appreciated!

Best,

Nik
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Re: NBRECVR: number of elements issue

Postby ericg » Wed Feb 26, 2014 1:13 pm

Nik,

Does the error message appear when you run GenNBO with the ch3nh2.47 file (with $NBO AONBO=C $END) that is provided in the root directory of your nbo6 installation?

Do you have the source or binary distribution, and if the latter, for which platform?

Eric
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Re: NBRECVR: number of elements issue

Postby uccanka » Thu Feb 27, 2014 3:46 am

Eric,

Thanks for getting back to me. I'm using the gennbo6 executable that is distributed by SCM with its ADF code. It's a 64 bit Linux version. I haven't got that test .47 file, but would be happy to run it if you could send it to me. I would attach the .47 file that produces the error, but the forum won't allow me to upload a document with a .47 extension (or indeed, no extension, .txt or .docx). However, this link should allow you to download it from skydrive:

https://onedrive.live.com/redir?resid=4 ... file%2c.47

Best,

Nik
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Re: NBRECVR: number of elements issue

Postby ericg » Fri Feb 28, 2014 12:50 pm

Nik,

This error arises from a bug in the NBO6 code that we apparently resolved some time ago. I believe that SCM distributes copies of the NBO executables that are slightly modified versions of the executables distributed from the University of Wisconsin.

There are two ways to resolve the issue, (i) acquire a separate license for NBO6 through Wisconsin, or (ii) ask whether the SCM team can update their executables.

Eric
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Re: NBRECVR: number of elements issue

Postby uccanka » Wed Mar 05, 2014 8:19 am

Thanks Eric. I'll contact SCM. Having already paid for an NBO licence through them, you'll appreciate I don't want to have to buy another.

Best,

Nik
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Re: NBRECVR: number of elements issue

Postby uccanka » Thu Mar 27, 2014 7:02 am

Eric,

I have now got a new release of gennbo6 from SCM, and it generates a .chk file as it should. Can you tell me how I go about visualizing the orbitals in the .chk file? I'm pretty au fait with GaussView.

Best,

Nik
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Posts: 13
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Re: NBRECVR: number of elements issue

Postby ericg » Sun Apr 06, 2014 12:44 pm

Nik,

Checkpointing NBOs when using G09 writes the NBOs to Gaussian checkpoint file, which can then be visualized using GaussView. Checkpointing NBOs with GenNBO writes the NBOs to a .chk file, which is just a text file listing the NBO coefficients that probably can't be used with GaussView.

If you'd like to view NBOs, I suggest using G09/NBO6/GaussView or GenNBO/NBOView or GenNBO/JMol. NBOView is available from the University of Wisconsin. JMol is free online. See NBO's PLOT keyword.

Eric
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