Multiwfn forum / Scaling factor for vibrational frequencies

Re: Scaling factor for vibrational frequencies

dummy@example.com (MUDIT JAIN) — Tue, 10 Sep 2024 12:41:50 +0000

Respected Prof. Tian Lu,
Thank you so much for valuable time and answer. I am unable to understand Chinese but I will surely try to figure out the scaling factor with the information that you have provided.

With regards
Mudit Jain

Re: Scaling factor for vibrational frequencies

dummy@example.com (sobereva) — Tue, 10 Sep 2024 06:09:46 +0000

Dear Mudit,

Note that PBE1PBE corresponds to PBE0 in literatures. Diffuse functions have negligible impact on scale factor, so you can safely use scale factor of PBE0/6-311G** instead, which should be easier to find. Also you can fit scale factor yourself for a specific computational level, see "A simple method to fit the correction factor for fundamental frequency and the ZPE correction factor" http://www.shanxitv.org/391 (in Chinese).

Best,

Tian

Scaling factor for vibrational frequencies

dummy@example.com (MUDIT JAIN) — Mon, 09 Sep 2024 16:12:55 +0000

Respected Prof. Tian Lu,
I am really finding a hard time to search for the scaling factor for the PBE1PBE/6-311+g** level of theory and of course for the vibrational frequencies. I have searched the CCCBDB website, also some papers but I am unable to come to a conclusion. Also I came across Polarization consistent basis sets (pc-n, n=0-4) whose meaning remains unexplainable to me. I humbly request for an answer and an explanation for which I shall be very thankful.

With regards
Mudit