Dear Dr. Yan,

The frequency-dependent gamma values (second hyperpolarizabilities)
are not available analytically from ADF at the moment. In order to
obtain
these values, one has to perform a finite field differentiation on the
beta components (first hyperpolarizabilities) that the program prints.

In your input file, please change the EFIELD keyword to

EFIELD 0 0 0.001

and in the next run to

EFIELD 0 0 -0.001

and similarly for the x and y directions.
This procedure is a bit sensitive numerically, so you might want to
check the
results also with a field strength of 0.002 instead of 0.001. From the
change in
the beta component values you get get all gamma component values, as
described
in my Ph.D. thesis that can be downloaded from the SCM website.

This procedure allows you calculate all gamma-tensors in which at least
one of the
involved frequencies is zero (the static field that is applied through
the EFIELD keyword).
For this reason, Third Harmonic Generarion (THG) cannot yet be studied
with ADF,
but Electric Field Induced Second Harmonic Generation (EFISH) can.

If you have further questions on this, please contact SCM at
support_at_scm.com

Best regards,
Stan van Gisbergen

On Mar 7, 2004, at 4:39 AM, yan qi wrote:

> Dear all,
> I have a question.
> I want to calculate (Hyper) Polarizabilities,
> I use keywords in the input file as follow:
> Response
> HyperPol 0.03
> DynaHyp
> AllComponents
> End
>
> EField 0 0 0
>
> I only obtained the beta value, I want to obtain
> ~{&C~}value, how can I do?
> Thank for your help.
> Best regards,
> LK Yan
>
> _________________________________________________________
> Do You Yahoo!?
> ~{MjH+Cb7Q5DQE;"5gSJ#,BmIOW"2a;qTy6nMb~}60~{UWMxBg4f4"?U<d~}
> http://cn.rd.yahoo.com/mail_cn/tag/?http://cn.mail.yahoo.com
>
Dr. S.J.A. van Gisbergen
Scientific Computing & Modelling NV
Theoretical Chemistry, Vrije Universiteit
De Boelelaan 1083
1081 HV Amsterdam
The Netherlands
T: +31-20-4447626
F: +31-20-4447629
vangisbergen_at_scm.com
http://www.scm.com
Received on 2004-03-08 09:42:41