Author Topic: hyperpolarizability  (Read 222 times)

jtravers

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hyperpolarizability
« on: March 26, 2019, 02:56:49 pm »
Hello

In the Turbomole 7.3 release note, it seems one can compute analytically frequency-dependent hyperpolarizabilities using TDDFT/TDHF? I did not find the descriptions in the manual. Could someone tell me how to do this type of computations? Thanks!

Best

John

Arnim

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Re: hyperpolarizability
« Reply #1 on: April 23, 2019, 11:27:48 am »
Hello,

you can run static and dynamic first hyperpolarizabilities through escf.

For static just add this to the control file:
$scfinstab hyperpol <unit>

unit would be nm, ev, rcm. Default is a.u.

For dynamic it should look like this:
$scfinstab hyperpol <unit>
<freq1>
<freq2>
<pair1_a> <pair2_b>

A hyperpolarizability calculation will be performed using the pairs given on each line AND using all combinations of the single frequencies given alone on each line. Specifying no frequencies initiates a static calculation. The same unit specifications are accepted as for dynamic polarizability calculations. For example,

$scfinstab hyperpol nm
800
1000
1064 1064

will compute hyperpolarizability tensors with frequency pairs
1000nm,1000nm
1000nm,800nm
800nm,800nm
1064nm,1064nm

Hope that helps,

Arnim