In the output file of opt keyword, we get quadrupole moment at the end of file. Are these the component of hyperpolarizability or we need to use keyword polar=enonly. Do we need to use conversion factor on these values?
Hi
At the B3LYP and MP2 levels, you can use keywords ″polar=enonly″ and ″polar=cubic″ by G09, respectively. These keywords can provide the polarizability and hyper-polarizability in the end of output file. Both keywords work at the unrestricted (U) and restricted (R) systems. All reported values of output are in atomic unit (a.u).
Main problem is the calculation of hyper-polarizability at the restricted-open shell (RO) systems. In this situation, G09 cannot print hyper-polarizability in output file. Because, the RO gradients are not implemented in G09. So there are no keyword to compute hyper-polarizability at the RO systems by G09. This means that you should calculate RO hyper-polarizability from the RO energies obtained with G09 doing the finite field derivatives "by hand". Procedure is in ″J. Chem. Phys. 94, 1182 (1991)″.
Dear Parag Agarwal,
In the gaussian log file you can search for hyperpolarizability and there you can see nine components of beta. Using those nine values you can easily calculate the first order hyperpolarizability. Don't forget to compute Raman.
Mr. Agarwal,
Please find as attachment an example with corresponding relationships as well as units, allowing you to calculate and convert the data obtained about the first hyperpolarizability by Gaussian. The keyword is "polar" and, yes, the results are at the end of the output-file.
Dear Dr. Renjith Raveendran Pillai,
In the log file, the hyperpolarizability components are found here in the end of file. Is it the place where the values have to be taken?
Dipole = 9.92476510D-01-1.47528369D+00 1.93148173D-01
Polarizability= 2.88052523D+02-8.28242247D+00 2.23804937D+02
-1.61934775D+00-1.49150963D+00 1.50162604D+02
HyperPolar = 2.89308319D+02-3.27539449D+02 1.05469617D+02
-3.77194329D+02-5.87745047D+01 2.55586747D+01
8.65593492D-01-5.99584251D+01-1.54236130D+02
7.61044400D+01
Dear Parag Agarwal,
Yes. You can use those nine components of Hyperpolarizability to calculate the first order hyperpolarizability.
Polarizability and HyperPolarizabilities should be done in frequency calculation by keeping POLAR keyword in the route section?
Hi,
I was trying to calculate hyperpolarizabilities using DFT (GAUSSIAN 09) but could not find it in the log file. But I could do it with HF (GAUSSIAN 09). What could be the reason?
Hi
At the B3LYP and MP2 levels, you can use keywords ″polar=enonly″ and ″polar=cubic″ by G09, respectively. These keywords can provide the polarizability and hyper-polarizability in the end of output file. Both keywords work at the unrestricted (U) and restricted (R) systems. All reported values of output are in atomic unit (a.u).
Main problem is the calculation of hyper-polarizability at the restricted-open shell (RO) systems. In this situation, G09 cannot print hyper-polarizability in output file. Because, the RO gradients are not implemented in G09. So there are no keyword to compute hyper-polarizability at the RO systems by G09. This means that you should calculate RO hyper-polarizability from the RO energies obtained with G09 doing the finite field derivatives "by hand". Procedure is in ″J. Chem. Phys. 94, 1182 (1991)″.
how can i get imaginary frequency =0 in Gaussian 09 always i get it 1 or 2
use the POLAR keyword in the route section in g09 or g03 to get the 09 compnts hyperpolarizabilities, using these compnts, you calculate beta tot, //, HRS ...
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