CHSDRV: search for $CHOOSE structure failed

CHSDRV: search for $CHOOSE structure failed

Postby kraguj034 » Fri Mar 15, 2019 7:26 am

Dear Eric,
I've used $choose from nbo6.0 output and run again gennbo but the program finishes with:
"NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals:

CHSDRV: search for $CHOOSE structure failed
Maximum scratch memory used by GENNBO was 2011390 words"

Also I have problem with NRT analysis using choose set as a reference structure.

If nedeed I can send 47 file.

Can You help?


Regards
Zoran
kraguj034
 
Posts: 2
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Re: CHSDRV: search for $CHOOSE structure failed

Postby ericg » Mon Apr 01, 2019 1:19 pm

Zoran,

Ensure that you are using the most recent distribution of NBO6 (6.0.19 was released in August 2018, and it was the last release before we moved to NBO7). There was work done on CHOOSE last year to make it more robust.

If using NRT, I would strongly encourage that you upgrade to NBO7, which has a vastly improved and far more efficient implementation of NRT than the legacy NRT of NBO versions 4-6.

NBO7 will resolve, most likely, the issues you are encountering.

Eric
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Re: CHSDRV: search for $CHOOSE structure failed

Postby kraguj034 » Mon Apr 01, 2019 2:03 pm

Dear Eric,
Thanks a lot answering the question.

Best regards,
Zoran
kraguj034
 
Posts: 2
Joined: Fri Mar 08, 2019 12:04 pm


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