Subject: ONIOM hyperpolarizabilities

From: "Dr. Daniel Glossman" <[email-masked]>
Date: Wed, 17 Jan 2001 19:17:59 -0800

Dear netters:

I am trying to calculate hyperpolarizabilities of organic molecules
and I have the following question:

Is it possible to calculate hyperpolarizabilities withing Gaussian98
using ONIOM and DFT?

To put it on another way: I know that in order to compute the
hyperpolarizabilities in Gaussian 98, using DFT it is necessary
to resort to the keyword  Polar=EnOnly, performing a numerical
differentiation. This works by calculating the energy with different
applied fields and it´s done automatically. But what happen
if one uses ONIOM? Is it possible to use Polar=EnOnly together
with ONIOM and DFT?

I have tried it myself and found that the calculations goes into an
endless loop, increasing the field in only one direction (x) with the
default  step and never finishing.

What am I doing wrong?

Thanks in advance for your help.

                                           Dr. Daniel Glossman Mitnik

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Dr. Daniel Glossman Mitnik
Centro de Investigacion en Materiales Avanzados (CIMAV)
LAQUICOM - Laboratorio de Química Computacional
Miguel de Cervantes 120
Complejo Industrial Chihuahua
Chihuahua, Chih. 31109
Mexico
Phone: (52) 14 391151      FAX: (52) 14 391112
E-mail: [email-masked]
             [email-masked]
             [email-masked]
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