generate NBO archive .47 from existing GAMESS output file

generate NBO archive .47 from existing GAMESS output file

Postby leozhaomin » Thu Sep 19, 2013 1:47 pm

Hi,

I purchased and installed NBO recently. I want to use GenNBO to run analysis other than go along with running GAMESS, since I ready have done many calculations using GAMESS and don't want to rerun everything. But first I need the archive.47 file as input for NBO. Is there any way to generate archive.47 by reading the output files of GAMESS (job.log file)??

Thanks

Leo
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Re: generate NBO archive .47 from existing GAMESS output fil

Postby ericg » Fri Sep 20, 2013 11:46 am

Leo,

In principle, one could write a program to parse the GAMESS log file and assemble most elements of the .47 archive file. But doing so would not be particularly straightforward. For example, you'd have to calculate the overlap integrals from the basis function coefficients and exponents printed in the log file, and construct density and Fock matrices from the MO vectors and energies. It's a lot easier to just repeat the GAMESS calculation with $nbo archive $end.

Eric
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Re: generate NBO archive .47 from existing GAMESS output fil

Postby leozhaomin » Wed Oct 02, 2013 5:52 pm

Thanks Eric,
As following your suggestion, I reran GAMESS to do NBO analysis.
However, I have another question comes out: is there anyway to have the complete list of the second order perturbation energy section? The threshold is by default set to 0.5 Kcal, but I need to see the ones even they are low than 0.5.
Could any specific keyword works for this special requirement?

Thanks
Leo
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Re: generate NBO archive .47 from existing GAMESS output fil

Postby ericg » Thu Oct 03, 2013 12:53 pm

Good to hear, Leo.

You can adjust the print threshold for the perturbative analysis using the E2PERT keyword. For example, E2PERT=0.1 will reduce the threshold from 0.5 kcal/mol (the default) to 0.1 kcal/mol.

Eric
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Re: generate NBO archive .47 from existing GAMESS output fil

Postby leozhaomin » Fri Oct 04, 2013 10:43 am

Thanks Eric,
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Re: generate NBO archive .47 from existing GAMESS output fil

Postby capsbani » Tue Dec 02, 2014 8:16 am

Hi guys,

Can you please suggest the exact route section for a calculation with threshold 0.1.

For example


#B3LYP/6-31G* KEYWORDS
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Re: generate NBO archive .47 from existing GAMESS output fil

Postby ericg » Thu Dec 04, 2014 11:51 am

NBO keywords go in the $NBO keylist toward the end of the Gaussian input. For example:

Code: Select all
# rhf/3-21g pop=nbo6read

Methylamine...rhf/3-21g//idealized geometry

0 1
C
N   1   1.47
H   1   1.09   2   109.4712
H   1   1.09   2   109.4712   3   120. 0
H   1   1.09   2   109.4712   3   240. 0
H   2   1.01   1   109.4712   3    60. 0
H   2   1.01   1   109.4712   3   300. 0

$nbo  e2pert=0.1  $end



Eric
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