Molecular (hyper)polarizability
Just Got Here
2:00:45 AM PDT - Mon, Apr 23rd 2018
Hi all,

I'm quite new to NWChem, having come over from Gaussian a few months back. I was wondering if anyone knew how to use NWChem to calculate a molecule's polarizability and hyperpolarizability? The full tensor would be the best possible option, but a final value is also fine.

Any help gratefully received

Best, Christopher

Forum Regular
5:28:59 AM PDT - Thu, Apr 26th 2018
You can use the property module to calculate the molecular polarizability for HF/DFT (https://github.com/nwchemgit/nwchem/wiki/Properties#response-calculations). For example, add

property
response 1 0.0
end
task dft property

to your input to calculate the static polarizability. Change 0.0 to the desired frequency in atomic units to calculate the dynamic polarizability. If you are interested in the coupled-cluster polarizability, see the TCE documentation (https://github.com/nwchemgit/nwchem/wiki/TCE#tce-response-properties).

Calculation of the hyperpolarizability is not implemented.

Forum Vet
5:53:19 PM PDT - Fri, May 4th 2018
Static and dynamic beta and gamma hyperpolarizability calculations using closed shell TDDFT or TDHF have already been mature before in GAMESS, and you also can calculate directly for many exciting NLO properties according to you choices during one run with the latter. You can calculate static beta and gamma ones using closed shell mp2 by finite field method, too.
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