Subject: CCL: questions about G03W functionalities

From: "Dr. Daniel Glossman-Mitnik" <daniel.glossman=at=cimav.edu.mx>
Date: Fri, 30 Apr 2004 13:19:26 -0700

Dear netters !!!

I have several questions regarding the functionalities in G03W:

1)   The implementation of ONIOM within G03W allows the calculation

     of atomic charges according to some population analysis ? 

     The results given by GaussViewW are those charges or it is 

     necessary to do some additional algebraic operations ?

2)   Is it possible to calculate polarizabilities with ONIOM in G03W ?

           How are they obtained ?

3)   According to the Gaussian brochure, it should be possible to

     calculate  NMR shifts within ONIOM, but GaussViewW does not

      have this option ? How this can be circunvected ?

4)   In the literature, a ONIOM-PCM has been described. Has it been

     Implemented in G03W ?

5)   What about UV spectra with ONIOM ?

6)   In G03W  there is an option for doing PBC calculations. Where can

           I find information (and examples) on how to construct the input
for

           that kind of calculations ? (i.e., how do you know the
translation

           vectors? )

Thanks in advance.

Best regards

                                       Dr. Daniel Glossman-Mitnik 

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             Dr. Daniel Glossman-Mitnik

CIMAV - Centro de Investigación en Materiales Avanzados, SC 

QCyNAM - Grupo de Química Computacional y Nanotecnología Molecular

Miguel de Cervantes 120 - Complejo Industrial Chihuahua

Chihuahua, Chih. 31109 - MEXICO

Teléfono: (52) 614 4391151                FAX:       (52) 614 4391112

E-mail:    daniel.glossman=at=cimav.edu.mx

              dglossman=at=prodigy.net.mx

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