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 calculating 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
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