Subject: CCL: more questions about ONIOM in G03W

From: "Dr. Daniel Glossman-Mitnik" <daniel.glossman..at..cimav.edu.mx>
Date: Mon, 24 May 2004 11:56:19 -0600

Hi !!!

Thanks for your answers to my previous questions about ONIOM in 

G03W. I have a couple of additional questions:

1) when I calculate NMR, I use to include in the route IOP(10/6=1) in

     order to calculate the magnetizability. In a standard calculation the

     results and the units are clear, but I am not sure about the results

     in ONIOM.  Could you clarify this ?

2) In a standard calculation I use GaussViewW to recover the .chk

     file, and in this way to plot the total density or the molecular

     orbitals. Nevertheless, I have not be able to do the same thing

     with the results of an ONIOM calculation. Is there any way to

     do the trick (may be some keyword or IOP) ?

3) I said two, but I have one more. I use to define my functional

    using  and IOP (i.e.   pbepbe/6-31G*  IOp(3/76=0500005000)).

    Can be this IOp be carried through different steps ?

    I want to calculate hyperpolarizabilities and I know that this must

    be done within DFT using Polar=Enonly. This implies a numerical

    procedure. Can my definition of functional (with an Iop) be used

    to calculate numerical hyperpolarizabilites ?

4) And, of course, one more. I have been reading the manuals about

     how to create an input for a PBC calculation. I think I have understood

     it, but not totally. Thus, I have certain doubts. Can you send me an

     input example for polythiophene, so I check it and be able to create

     my own polymers ?

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 

QCOSMO - Grupo de Química Computacional, Simulación y Modelado 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  

Página WEB:  http://www.cimav.edu.mx       http://www.qcosmo.org 

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