Multiwfn forum

sujadevi

Member

Registered: 2025-05-09

Posts: 2

beta HRS analysis

Hi

   While doing the Non linear studies-beta HRS calculations using Multiwfn, i got the results where some parameters are obtained as NaN.

I cannot proceed further without these values. Can anyone help in finding a solution to this problem?

The results of multiwfn output page is attached here for clarity.

Thankyou

beta_HRS.pptx

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,995

Website

Re: beta HRS analysis

Please send me your Gaussian input and output files via E-mail, and show me all commands you inputted in Multiwfn, I will check. It is likely your input file is incorrect.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,995

Website

Re: beta HRS analysis

I checked your file, the result at 532.00nm is:
<beta_ZZZ^2>:  9.62289939E+06
<beta_XZZ^2>:  7.99272778E+06
Because |<beta J=1>| is defined as sqrt(6*<beta_ZZZ^2> - 9*<beta_XZZ^2>), and "6*<beta_ZZZ^2> - 9*<beta_XZZ^2>" is negative currently, therefore |<beta J=1>| cannot be derived.

Also note the warning by Multiwfn:

Warning: DR is smaller than 1.5, implying second-harmonic generation (SHG) resonance may occur, namely half of wavelength of incident light is close to excitation energy of present system. You may consider other wavelengths of incident light

which implies that some HRS properties may not be normally evaluated in this wavelength.

Regarding you another question in E-mail, you can simply use scrf=solvent=xxx keyword to specify solvent as xxx (e.g. water, ethanol) in .gjf file.

sujadevi

Member

Registered: 2025-05-09

Posts: 2

Re: beta HRS analysis

Thankyou for the reply.