From chemistry-request {*at*} ccl.net Tue May 4 13:55:47 2004 Received: from yakko.cimav.edu.mx (yakko.cimav.ecustomer.mx [148.223.46.2] (may be forged)) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i44Ithkh021405 for ; Tue, 4 May 2004 13:55:44 -0500 Received: from yakko (localhost [127.0.0.1]) by localhost.cimav.edu.mx (Postfix) with ESMTP id E9A1A1B8012; Tue, 4 May 2004 12:57:21 -0600 (MDT) Received: from localhost ([127.0.0.1]) by yakko.cimav.edu.mx (MailMonitor for SMTP v1.2.2 ) ; Tue, 4 May 2004 12:57:21 -0600 (MDT) Received: from laquicom05 (byron.cimav.edu.mx [148.223.46.1]) by yakko.cimav.edu.mx (Postfix) with ESMTP id 4C6E71B801A; Tue, 4 May 2004 12:57:16 -0600 (MDT) From: "Dr. Daniel Glossman-Mitnik" To: , Subject: CCL: questions about G03W functionalities Date: Tue, 4 May 2004 12:57:23 -0600 Message-ID: <000301c43209$a2d52a70$df01000a#* at *#laquicom05> MIME-Version: 1.0 Content-Type: multipart/related; boundary="----=_NextPart_000_0004_01C431D7.583F4E50" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.6626 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 X-Spam-Status: No, hits=2.5 required=7.5 tests=COMBINED_FROM,HTML_70_80, HTML_FONTCOLOR_BLUE,HTML_FONTCOLOR_UNKNOWN,HTML_FONT_BIG,HTML_MESSAGE, NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_0004_01C431D7.583F4E50 Content-Type: multipart/alternative; boundary="----=_NextPart_001_0005_01C431D7.5843E230" ------=_NextPart_001_0005_01C431D7.5843E230 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable =20 =20 =20 Dear netters !!! =20 I have several questions regarding the functionalities in G03W: =20 1) The implementation of ONIOM within G03W allows the calculation of atomic charges according to some population analysis ?=20 The results given by GaussViewW are those charges or it is=20 necessary to do some additional algebraic operations ? =20 2) Is it possible to calculate polarizabilities with ONIOM in G03W ? How are they obtained ? =20 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 ? =20 4) In the literature, a ONIOM-PCM has been described. Has it been Implemented in G03W ? =20 5) What about calculating UV spectra with ONIOM ? =20 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? ) =20 Thanks in advance. =20 Best regards =20 Dr. Daniel Glossman-Mitnik=20 =20 *************************************************************************= *** ****************** Dr. Daniel Glossman-Mitnik =20 CIMAV - Centro de Investigaci=F3n en Materiales Avanzados, SC=20 QCyNAM - Grupo de Qu=EDmica Computacional y Nanotecnolog=EDa Molecular Miguel de Cervantes 120 - Complejo Industrial Chihuahua Chihuahua, Chih. 31109 - MEXICO Tel=E9fono: (52) 614 4391151 FAX: (52) 614 4391112 E-mail: daniel.glossman.-at-.cimav.edu.mx dglossman.-at-.prodigy.net.mx *************************************************************************= *** *******************=20 =20 ------=_NextPart_001_0005_01C431D7.5843E230 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear netters !!!

I have several = questions regarding the functionalities in G03W:

1)= The implementation of ONIOM within = G03W allows the calculation

&nbs= p; of atomic charges according to some population analysis ? =

&nbs= p; The results given by GaussViewW are those charges or it is =

&nbs= p; necessary to do some additional algebraic operations ?

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

&nbs= p; How are they obtained ?

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

&nbs= p; calculate NMR shifts within ONIOM, but GaussViewW does = not

&nbs= p; have this option ? How this can be circunvected ?

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

&nbs= p; Implemented in G03W ?

5) What about calculating UV spectra with ONIOM = ?

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

&nbs= p; I find information (and examples) on how to construct the input = for

&nbs= p; that kind of calculations ? (i.e., how do you know the = translation

&nbs= p; vectors? )

Thanks in = advance.

Best = regards

&nbs= p; = ; = Dr. Daniel Glossman-Mitnik

****************= *************************************************************************= *****

&nbs= p; = Dr. Daniel Glossman-Mitnik

CIMAV - Centro de Investigaci=F3n = en Materiales Avanzados, SC

QCyNAM - Grupo de Qu=EDmica Computacional y Nanotecnolog=EDa = Molecular

Miguel de Cervantes 120 - Complejo Industrial Chihuahua

Chihuahua, Chih. 31109 - = MEXICO

Tel=E9fono: (52) 614 4391151 = FAX: (52) 614 = 4391112

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

= ; dglossman.-at-.prodigy.net.mx

***********************************= ************************************************************

<= /font>

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