Problem with NBO 5.0 on nwchem 4.1
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.
mozart.pimentel -8 at 8- dqf.ufpe.br