Could NWCHEM carry out energy decomposition analysis like SAPT?

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5:52:31 AM PDT - Wed, May 16th 2012
Could NWCHEM carry out energy decomposition analysis like SAPT?

Forum Vet

4:45:15 PM PDT - Wed, May 16th 2012
At present NWChem cannot do SAPT.

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12:33:22 PM PDT - Thu, Jun 14th 2012
Use the NBO interface (if you have it) to generate a .47 file, and then do NRT analysis ($NBO NRT $END) using the standalone GENNBO 5.x program.

Forum Vet

1:23:10 PM PDT - Thu, Jun 14th 2012

If you have NBO one can actually link in NBO into NWChem (NBO provides a way to generate a file called nwnbo.F . This file should be placed in src/nbo . After that , from src you should compile in NBO via:

 make nwchem_config NWCHEM_MODULES="all nbo"

 make

Now you can include NBO style input in your NWChem input file and run it like another task

  nbo

    $NBO NRT $END

  end

  task nbo

Bert

Quote:Zork Jun 14th 7:33 pm

Use the NBO interface (if you have it) to generate a .47 file, and then do NRT analysis ($NBO NRT $END) using the standalone GENNBO 5.x program.

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