Not getting .molden file output - g09/nbo6

Not getting .molden file output - g09/nbo6

Postby jwkeller » Sun Feb 15, 2015 8:55 pm

The nbo6 manual states on p. 197 that one can get a .molden output file by including "molden" or "molden=basis" keyword.
Here is my g09 rev D/nbo6 input deck (sans blank lines):
#N B3LYP/6-31G(d) SP POP=nbo6read
H2O-631Gs-B3Lyp-nbo6-b
0 1
O 0.00000000 0.00000000 0.00000000
H 0.00000000 0.76182100 -0.59871600
H 0.00000000 -0.76182100 -0.59871600
$NBO molden $END

The output.log file contains the following line at the beginning of the NBO 6.0 section:
Unrecognized $NBO keyword: MOLDEN

Any ideas on how to make this work?
jwkeller
 
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Re: Not getting .molden file output - g09/nbo6

Postby ericg » Sun Feb 15, 2015 9:15 pm

Your input worked for me.

Try downloading a new copy of NBO6. Molden support was implemented in May 2014. I suspect that you have an older copy of the program.

Eric
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Re: Not getting .molden file output - g09/nbo6

Postby jwkeller » Mon Feb 16, 2015 12:53 pm

Thanks, Eric. That worked! I had installed an NBO6 file from 2013.
John Keller
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