Stan et. al,

Thank you for comments last month about calculating
(hyper-)polarizabilities with ADF; they helped immensely. Of course, I
still have more questions, but only two this time:

(1) Scanning the ADF archive and Stan's thesis, I'm under the impression
that ADF can only calculate non-linear optical properties if one of the
frequencies is equal to zero. Thus, the dc-Kerr effect (aka the
Electro-Optical Kerr Effect or EOKE) of gamma(-w; w, 0, 0) [forgive my
shorthand use of "w" as omega] can be calculated using small electric
fields as described in the ADF manual. However, the ac-Kerr effect (aka
the Optical Kerr Effect or OKE) of gamma(-w1; w1, w2, -w2) cannot be
calculated with ADF. Am I understanding this correctly? If so, does
anybody know of a program that can calculate a quantity such as the OKE
gamma?

(2) Is there some trick to calculating gamma-zzzz for water? I can
reproduce the gamma-xxxx and gamma-yyyy results of Table X in van
Gisbergen et al., J. Chem. Phys. 109, 10657 (1998), but cannot get even
close to gamma-zzzz. I've tried different orientations of H2O under C2v,
and have even tried invoking Symmetry NOSYM, but to no avail. Any hints?

Thanks again,

Michael Drummond, Ph.D.
Postdoctoral Research Associate
Computational Chemical Sciences Group
Computer Science and Mathematics Division
Oak Ridge National Laboratory
Received on 2005-05-24 21:28:14