Could NWCHEM carry out energy decomposition analysis like SAPT?

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Could NWCHEM carry out energy decomposition analysis like SAPT?

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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At present NWChem cannot do SAPT.

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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.

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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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