Yes, vibrational contribution is not considered in the SOS calculation in Multiwfn.

Best,

Tian

firstly let me thank you for this super helpful program.
I am trying to calculate SFG and SDG hyperpolarizability with one frequency in IR, but Gaussian allows only to address the SHG hyperpolarizability.
Can I use the function number 19 of the Multiwfn hyperpolarizabilities menu "scanning w1 and w2 of beta" to get it,scanning the IR frequency?How much is accurate for small molecules?
Because I run it and it gave me back a really simple curve for the IR dependency, I think it takes into account only the electronic contribution to beta, neglecting the vibronic resonant ones, am I right? Could you suggest me a way to include theme?
Best regards,
Francesco

I needed to calculate the SOS with non equilibrium salvation.
I used the following input:

%nosave
...

I have fixed this problem and updated Multiwfn 3.8(dev) on Multiwfn website, please download the latest version and retry.

%nosave
%nprocshared=40
%chk=g22_sos_bc.chk
%mem=40GB
#p cam-b3lyp/6-311++G(d,p) SCRF=(iefpcm,Solvent=dmso,NonEquilibrium=Save)

Solvente dmso

0 1
16       1.540108000      3.744434000      2.898043000
8        3.837623000      6.411342000      1.126905000
8        8.890953000      7.199642000      2.094155000

--link1--
%rwf=/Storage01/TempG09/clodoaldo/g22_sos_bc
%int=/Storage01/TempG09/clodoaldo/g22_sos_bc
%d2e=/Storage01/TempG09/clodoaldo/g22_sos_bc
%nosave
%nprocshared=40
%chk=g22_sos_bc.chk
%mem=40GB
#p cam-b3lyp/6-311++G(d,p) td=(nstates=300,root=1) IOp(9/40=5) Geom=Check Guess=Read SCRF=(iefpcm,Solvent=dmso,ExternalIteration,NonEquilibrium=Read)

Solvente dmso

0 1

but it works with 1500 states in multiwfn and not 300

very grateful for the answer finally i can compare my values with the experimental values, and i want to comment a doubt in the meaning of the columns of the file beta_n because at difference with the file beta_n_comp in this file the meaning of each column appers but in the file beta_n don't appers i tried open with txt and opera (adjoint picture)
https://i.postimg.cc/kRdMP0jv/image.png

https://i.postimg.cc/vDMDjnpF/image.png

Please careful check prompts on screen when Multiwfn export the files, the meaning of each column is also shown explicitly.

Hi, first i want to thank for the program in the last days this program and the manual has helped me a lot, and i want to ask about, which value can i use of my output of SOS to compare with the experimental value? in the paper are reported beta(zero) in 9 esu (they extrapolated the experimental value measure at 1580 nm), i have in my output of SOS of beta(0,0) the next data (adjoint picture), but i don't know which value i have to converted to esu and copare with the experimental value
https://i.postimg.cc/G84VDzvK/image.png

The "Projection of beta on dipole moment" can be determined by EFISHG (electric field induced second harmonic generation) experiment, therefore if your have EFISHG experiment data at a frequency w, you should calculate SHG form of beta at w and then compare the "Projection of beta on dipole moment" with experiment.

Note that the static beta, namely beta(0;0,0), cannot be determined experimentally in principle.

Using the SOS model, in the alpha output file (average linear polarizability) to convert the values to esu just multiply by 1.4819E-25 and in the case of gamma by 5.03670E-40.

Is this information correct?

This is correct if current values are in a.u.

Is this information correct?

  Thank you

If you want to use Multiwfn to calculate gamma based on SOS formalism, do not specify "polar" keyword, in current case you should only specify "TD(nstates=x)" and "IOp(9/40=5)". See Section 4.200.8 of Multiwfn manual for example.