From NWChem
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| 5:52:31 AM PDT - Wed, May 16th 2012 |
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| Could NWCHEM carry out energy decomposition analysis like SAPT?
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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| 12:33:22 PM PDT - Thu, Jun 14th 2012 |
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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.
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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| 1:23:10 PM PDT - Thu, Jun 14th 2012 |
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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 $END
end
task nbo
Bert
Quote:Zork Jun 14th 7:33 pmUse the NBO interface (if you have it) to generate a .47 file, and then do NRT analysis ($NBO NRT $END) using the standalone GENNBO 5.x program. |
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