Non Linear optical Coefficient

[leoant]

Hello everyone:
I am a newbie in Quantum Chemistry and I want to do some calculation on some physical properties such as the title shows. However, as we know, lots of package can't give you exactly what you want,you have to tackle with some succeeding process to get a beatiful result which may be used in your paper. There is the question: how can I get non-linear optical coefficient from results of calculation by, for example, GAUSSIAN? And is there anyone who is familiar with it and may give me some help? More thanks.

 

[leoant]

hoho Isn't anyone here? 555555555555

 

[Pieter Kuiper]

I think this question is too technical for this forum. I have never worked with GAUSSIAN. Maybe it can be used to calculate polarizabilities, maybe also to higher orders (second order should be zero for free atoms).

Read the manual.

 

[altered-gravity]

Please, can you define the non-linnear optical coefficient? Are you talking about the higher order susceptibilities?

 

[Gonzolo]

I believe I am familiar with this sort of thing, but I don't understand the question:

"how can I get non-linear optical coefficient from results of calculation by, for example, GAUSSIAN?"

Gaussian what? Calculate susceptibilities (?) from what?

 

[Pieter Kuiper]

GAUSSIAN is a computer program: http://www.gaussian.com/

(I have never worked with it.)

 

[Mike H]

While I've never done such calculations (nor do I have much experience with GAUSSIAN), I am somewhat familiar with them. Generally what one does is break down the desired end results into more easily calculable parts (e.g., in this case, you'd likely have to compute dipole moments, among other things) and then "put it together" in accordance to whatever approximations one has made.

There are a number of computational/theoretical papers out there (I'd go check the archives of J. Chem. Phys., Chem. Phys. Lett., and the like) where one can find the groundwork, and the GAUSSIAN manual for the implementation. I know Bill Goddard (among others) has done these sorts of calculations for organic materials, and it seems like there's at least one of these sorts of papers every issue for things like semiconductors and other inorganic materials.

 

[leoant]

sorry for my unclearness, and thanks for your kind reply. Here I want to make it more clear: what I want to know is that how one can get 2-order or 3-order non-linear optical coefficient(is this need definition?) of an organic molecular through calculation result by GAUSSIAN98/03?-because I can't tell what is useful from the output of GAUSSIAN and I don't know how to get the coefficients from the very result. I have read some paper but they only said the methods( for example MP2) and the result(concrete value of the coefficient) and I can't get to know the intermediate process, thus there is the question. I hope one can tell me the process--may be exactly on how one
"break down the desired end results into more easily calculable parts (e.g., in this case, you'd likely have to compute dipole moments, among other things) and then "put it together" in accordance to whatever approximations one has made. "(quoted from Mike)
and its physical ground or refer me to some papers or books.
thank in advance!

 

[Mike H]

Haven't had a chance to really reply until now.

The details are out there in the literature - did you look for papers by Bill Goddard (Caltech)? I know for a fact I've read papers of his that explain how they set up the problem (which goes something like, "Solve for the Hartree-Fock wavefunction in some electric field, get the dipole moments, and then assemble the hyperpolarizibilities from there"). It's not a "plug and chug" type of problem - you'll have to figure out how to set up GAUSSIAN to do all of this on your own.

Is this for a class or a research project? In either case, did your professor/advisor not give you any useful hints as to where to start in the literature? The other option is to take the relatively uninformative papers you've read and go citation digging - sooner or later you'll come across a paper that explains how to carry out these sorts of calculations in more detail.

 

[leoant]

thank you, dear Mike H

thank you very much for your guideness, and information you told me. However I am not exactly the one who is definitely to do calculations on non linear optical coefficient-my subject is superconductivity and I want to try to do some exercise ( or may be do some research ) though the calculation of NLO coefficient. I must be shamed for my heartless and now I feel very sorry about my deeds, however I really think that electronic structure is the only thing which determine physical properties of material, which I have to testify it to my boss who is more or less stubborn.
Anyway, I can't thank everyone here very much and I hope I have chance to do some calculation on NLO coefficient and other physical properties, though now I am tortured by the BCS theory...