Thankyou for the reply.
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 lightwhich 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.
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.
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