Dear Ambrish,

Please see the highlighted parts in the attached paper in which the details of what you are looking for is explained. I hope this can be found helpful.

Best,

Dear Dr. Saeedreza,

Thank you for your reply.

The actual problem is that i didn't get any component of hyperpolarizability...

Here I attach G09 output for LiCl...

Mr. Srivastava,

The keyword is 'Polar'. Please find link to a discussion in the same topic:

'How to calculate the first hyperpolarizability from Gaussian 09?'

(http://www.researchgate.net/post/How_to_calculate_the_first_hyperpolarizability_from_Gaussian_09)

Mr. Srivastava,

You have also received hyperpolarizabilities. Please find as attachment the extracted values from your file. Your data are before the NBO-ones.

Furthermore I have performed computation using "Polar"-test, extracting your optimized geometry parameters as input, just to validate the information about both computations using one and the same quantum chemical software package, by two independent users at two different "computational laboratories" in analogy with "interlaboratory variability", a term in the analytical chemistry.

The data are also given in the attachment. As it could expect the level of confidence is 100 % and both data sets are not-distinguishable by chemometrics.

Thank you very much Dr. Ivanova for your time.  The extracted values mentioned by you, as I think, are multipole moments. Actually, Gaussian 09 allows one to find the components of hyperpolarizability at the end of output. As you can see that there are components of polarizability, namely 'Polar' but no 'Hyperpolar'..

Thank you once more for providing the link to a relevant discussion which allows me to obtain 'Hyperpolar' components...simply by including FREQ= RAMAN in addition to POLAR keyword...

I am also attaching the new output below which does contain the 'Hyperpolar'!

Mr. Srivastava,

The use of keyword "Polar" in Gaussian 09 has yielded to polarizabilities, hyperpolarizabilities, dipole moment (total) and its components. These are the already shown in your and may output tables.

The components of hyperpolarizability 3x3x3 tensor are XXX, XXY, ... components.

If you bear in mind to compute vibrational contributions, than they are addressed both to polarizabilities and hyperpolarizabilities. The vibrational contribution cannot associate only with hyperpolarizability.

Please pay attention to another discussion in this topic:

'How do I calculate the vibrational contribution of hyperpolarizability?' (https://www.researchgate.net/post/How_do_I_calculate_the_vibrational_contribution_of_hyperpolarizability)

However, you should take into consideration, that vibrational contribution is important and even dominate for static cases, even over electronic contribution, but for optical frequencies, and particularly processes involving only optical frequencies such as, for example, SHG, the vibrational contribution has been described even as negligible.

So that it is important to determine for which purposes you need to compute hyperpolarizability tensor components!?

Thank you Dr. Ivanova,

My purpose is to explore nonlinear optical behavior of some inorganics. Therefore, I am interested in mean polarizability and so called, first order static hyperpolarizability. Am I on the right way? Would you like to suggest any alternative to analyze NLO properties?

Mr. Srivastava,

By the shown SHG you can obtain the electronic contribution of the first hyperpolarizability, however not to extract the static hyperpolarizabilities.

The information about the static vibrational contribution to the first hyperpolarizability you can obtain computing the vibrational IR- and Raman intensities.

Please find a useful [ref. 1] in this topic. there are shown also the corresponding equations how to compute the electronic and vibrational contributions to the first hyperpolarizability.

[ref. 1] s. Chaitanya, X. Jua, B.Heron, C. GabbuttbaKey, Vibrational spectra and static vibrational contribution to firsthyperpolarizability of naphthopyrans—A combined experimentaland DFT study, Vibrational Spectroscopy 69 (2013) 65–83

Thank you Dr. Ivanova!

 Dear Ivanova,

Among all those values hyperpolarizability is Octapole Moment and polariability is Qudrupole moment right? Just for confirmation. 

I can get all these values with simple freqeucy calculation without keyword "POLAR".

which values are more correct for polarizability and hyperpolarizability

the values obtained from 

Quadrupole moment and Octapole moment

or the values obtained at the end  of output files polar and hyperpolar

Actually,

the values obtained from Quadrupole moment and Octapole moment are electronic polarizability/hyperpolarizability, neglecting vibrational contribution which are more significant for molecular systems. Therefore, the values given at the end of the output are recommended.

the values at file end for polar and hyperpolar values. How could you determine which is alpha(xx) or alpha(xy) or alpha(yy) and the same for beta values

also what is the scale factor we use to change these values into e.s.u

You can refer to Dr. Saeedreza Emamian's reply to this post..

Hope this will help you.

Hi, How to calculate polarizability and hyperpolarizability in presence of electric field?

Hello,

You always calculate (hyper)polarizability in the presence of some electric field, static or varying! 

How much is the electric field in Gaussian 09 is used to calculate hyper/polarizability? 

You can refer to my papers on NLO properties for more information. Hope these help you.

"How much is the electric field in Gaussian 09 is used to calculate hyper/polarizability?"

Electric field is used in Gamma calculations via Finite Field approach, with strength ±0.003 a.u. (~ ±0.08 V) along each axis. Static beta is through analytic CPHF.

dear Pr.Bojidarka B. Ivanova,

I used the basis set :

#n B3LYP/6-311++G(d,p) POLAR=DCSHG int=UltraFine

(The output file in the attachment) , but the program ended with error, thank you for trying helping me, I note that the structure contains except atoms of C, H,N and O.

My interest is to calculate the second hyperpolarizability to use it in SHG.

best wishes.

"Convergence failure -- run terminated.

Error termination via Lnk1e in C:\G09W\l502.exe at Tue Apr 11 05:30:12 2017.

Job cpu time: 10 days 19 hours 17 minutes 44.0 seconds"

N.Ennaceur

ens-cachan