Subject: Problem with NBO 5.0 on nwchem 4.1

From: Mozart Pimentel <[email-masked]>
Date: Mon, 06 Jan 2003 15:00:44 -0200

I'm trying to run a NBO job in nwchem 4.1, the molecule in question has 
100 atoms, wich was over the limit of atoms suppoted by oldier versions 
of NBO, but the NBO 5.0 is meant to support, by default, 200 atoms and 
2000 basis functions. As i'm using STO-3G as basis, i thought  the job 
would run easily, but it always ends up with the message:

Error in SR CONVRT
 ------------------------------------------------------------------------
 nbo: Call to NBHALT        0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
   113: task nbo
 ------------------------------------------------------------------------
0:0:nbo: Call to NBHALT:: 0
  0: ARMCI aborting 0 (0).

the keywords of NBO task were $NBO FNHO $END
so, all analysis were performed, but no NHO matrix was printed out, only 
the above message.
Another thing, i've ran a job with less atoms, and it worked fine.
Does anyone know what's happening here?
Thanks a lot, Mozart.

Mozart Pimentel
Departamento de Química Fundamental
Universidade Federal de Pernambuco - Brazil.
[email-masked]

---

From: "Windus, Theresa L" <[email-masked]>
Date: Mon, 06 Jan 2003 15:58:55 -0800

Hi Mozart,
  It is difficult to give you an answer without more information.  If you
could send your input and output files to [email-masked], we
can take a look at it.

Regards,
Theresa Windus

-----Original Message-----
From: Mozart Pimentel [mailto:[email-masked]] 
Sent: Monday, January 06, 2003 9:01 AM
To: [email-masked]
Subject: CCL:Problem with NBO 5.0 on nwchem 4.1

Error in SR CONVRT

the keywords of NBO task were $NBO FNHO $END
so, all analysis were performed, but no NHO matrix was printed out, only 
the above message.
Another thing, i've ran a job with less atoms, and it worked fine. Does
anyone know what's happening here? Thanks a lot, Mozart.

Mozart Pimentel
Departamento de Química Fundamental
Universidade Federal de Pernambuco - Brazil. [email-masked]

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