I want to calculate NLO parameters such as nonlinear optical susceptibility, Hyperpolarizability, Two photon absorption cross section, Harmonic generation efficiency with the 2nd and 3rd order, and etc. Can anyone help me how to sort this out, that would be great if I get answers here. Thank you in advance.
Dear Maidur,
Basing on the optimized molecule structures, add the keywords "#p" and "polar" in the input file, you can gain the hyperpolarizability.
Best wishes for you！
Hello Dear Chaofan Sun,
Thank you for your answer, I am trying the things you mentioned. But, what about the other parameters? Do you have any Idea how to calculate them?
Dear Maidur,
Maybe you can refer to the introduction about the keyword "polar" in the official Gaussian website http://www.gaussian.com/g_tech/g_ur/k_polar.htm. You will get what you want.
Best wishes.
Please watch the video..
https://www.youtube.com/watch?v=VEQ0VRt2hdA
in the first time, you optimized your molecule structures, add the "polar" in the input file, you can gain the hyperpolarizability.
but the first hyperpolarizability Beta only not gama.
Best wishes for you！
In DFT optimization, to got NLO properties of molecule. But how find out the b0 value in hyperpolarizabilty. Then how to find out the Alpha total and Alpha 0 values in polarizability.
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