[molpro-user] Natural bond orbital analysis

[G Mahesh]

Dear all,
I am having trouble in performing NBO analysis of ozone molecule with
MOLPRO. Actually, I  found one example file in MOLPRO test jobs which will
calculate natural localized molecular orbitals by using this example I am
able to do NBO for benzene molecule. But, with ozone it's complaining after
6 cycles of NBO as,
 No suitable structure found! The problem occurs in nbo_transform.
I also have spent some time in looking the corresponding source code but,
no clue.
I also have copied part of input and output here which may help to resolve
the issue.
****input***
geometry={ Angstrom
}
hf
{nbo,keep_wbi=1
}
put,molden,o3_nbo.molden;
--
****output***
5        3        5        3      124        3
        25.0%    41.3%    25.0%     6.0%     2.8%
 - - - - - - - - - - - - - - - - - - - - - - - -   ( threshold = 1.55 )
  6        3        5        3      124        3
        25.0%    41.3%    25.0%     6.0%     2.8%
  No suitable structure found!
  Try using KEEP_WBI=1
 ? Error
 ? The problem occurs in nbo_transform

Any suggestions....?

Thanks,
Mahesh.
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