Dear Mr. Ding-Wang Yuan,
By calculating the (frequency-dependent) first hyperpolarizability
tensor beta in small
EFIELD 0 0 0.001
EFIELD 0 0 -0.001
and the same for fields in the x and y directions,
you can numerically differentiate all beta-tensor components to
obtain the corresponding values for the gamma-tensor components.
As a test, you could start with the He atom, in which case beta = 0 and
only one independent component of gamma.
Diffuse functions and the DEPENDENCY keyword are probably needed for
Stan van Gisbergen
On Jun 29, 2004, at 4:02 PM, DingWang Yuan wrote:
> Dear Friends,
> I want to calculate the second hyperpolarizabilities of some small
> molecules. The user's guide tell us "some can be obtained by
> calculating the first hyperpolarizability in a finite field".
> Could you tell me how can I obtain them in details or offer me some
> further information about that?
> Thanks a lot in advance .
> Mr. Ding-Wang Yuan
> Key Laboratory of Materials Physics,
> Institute of Solid State Physics,
> Academia Sinica, P.O.Box 1129,
> Hefei 230031,P.R.~China
> Tel :0086-551-5591464(Office)
> Fax :0086-551-5591434
Dr. S.J.A. van Gisbergen
Scientific Computing & Modelling NV
Theoretical Chemistry, Vrije Universiteit
De Boelelaan 1083
1081 HV Amsterdam
Received on 2004-06-23 08:50:32
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