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MUDIT JAIN

Member

Registered: 2024-06-03

Posts: 23

Scaling factor for vibrational frequencies

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

Last edited by MUDIT JAIN (2024-09-09 16:13:37)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Scaling factor for vibrational frequencies

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

MUDIT JAIN

Member

Registered: 2024-06-03

Posts: 23

Re: Scaling factor for vibrational frequencies

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