Multiwfn forum

wambi50

Member

Registered: 2020-05-12

Posts: 2

static and dynamic hyperpolarizability with G09

I want to calculate NLO parameters (static and dynamic), the 2nd and 3rd order polarizability, and etc. Can anyone help me how to prepare input file with G09 that would be great if I get answers here. Thank you in advance.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: static and dynamic hyperpolarizability with G09

Please check Section 4.200.7 of Multiwfn manual, this section not only presents some example files of calculation of (hyper)polarizability, but also show you how to use Multiwfn to parse Gaussian output file to obtain various relevant quantities.