CCL: Polarizability derivative

[Vasile Chis <vasile.chis]=[phys.ubbcluj.ro>]

Hi!

In the output file, the 6 unique components of the polarizability tensor are reported in a 2x3 matrix:

xx xy yy

xz yz zz

You can check the diagonal components by calculating the isotropic value that can be compared with the value also reported in the output file.

Hope it helps!

Vasile

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Prof.dr. Vasile Chis

Head of Department of Biomolecular Physics

Babes-Bolyai University           

Faculty of Physics                  

Kogalniceanu 1 

RO-400084 Cluj-Napoca

Romania   

Tel:  +40264405300, ext. 5126

Fax: +40591906

vasile.chis*phys.ubbcluj.ro    

www.phys.ubbcluj.ro/~vasile.chis

http://www.phys.ubbcluj.ro/raman" target="_blank">www.phys.ubbcluj.ro/raman

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On Sun, Jun 21, 2015 at 8:44 AM, Kaushik Hatua kaushikhatua[]yahoo.in <owner-chemistry*ccl.net> wrote:

During RAMAN calculation dipole derivative and polarizability derivative are given in a matrix form. Can anybody help me to understand these matrix elements? For polarizability there are nine component so does the derivatives. But which is diagonal xx yy zz and which are off diagonal component?

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