generally polar basis set will provide the tensors (dipole moment,polarizability and hyperpolarizability). but how to find their contributions separately
We have just published a new work (Dalton Trans.) on the experimental and theoretical evaluation of the NLO properties of diimmine-dithiolate Pt(II) complexes. In the experimental part the details on how to calculate total dipole moment, polarizability, and hyperpolarizability are fully described.
The link is:
https://pubs.rsc.org/en/content/articlelanding/2023/dt/d3dt00931a
I hope this may help.
Thank you For your Response Sir,
I couldn't able to download your paper. Could you send the Paper?
Hi, I am struggling with the vibrational contribution to SFG hyperpolarizability
calculated on small molecule such as water or CO in vacuum .
I read that vibrational contribution are usually negligible for organic molecule with covalent bonds, is it the case also of VIS-IR SFG where one of the frequency can be resonant with the vibrational modes?
Because my vibrational contributions (calculated by Gaussian16 by differentiation)are in the order of 10-4 with respect to the electronic hyperpolarizability (obtained with the Multiwavefunction software thanks by a Sum over state method).
I know that usually IR SFG experiment are performed enhancing the signal with surfaces,so could be this justify my low vibrational contribution?
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