From owner-chemistry@ccl.net Sat Apr 17 01:53:00 2010 From: "Jing Kong jkong[#]q-chem.com" To: CCL Subject: CCL: Q-Chem workshop at University at Buffalo Message-Id: <-41674-100416165617-382-pF/qG072kawQuVJzM/sd+A-,-server.ccl.net> X-Original-From: "Jing Kong" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_002E_01CADD7C.D6F2CCC0" Date: Fri, 16 Apr 2010 15:52:35 -0400 MIME-Version: 1.0 Sent to CCL by: "Jing Kong" [jkong,+,q-chem.com] This is a multi-part message in MIME format. ------=_NextPart_000_002E_01CADD7C.D6F2CCC0 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit Dear colleague, The Center for Computational Research of the University at Buffalo and Q-Chem Inc. would like invite you for one day's workshop entitled: "Advances in methods and applications of electronic structure calculations with Q-Chem program" (http://www.q-chem.com/wsbf_hh.html). The workshop will be on May 11th, a day after Harry King Retirement Symposium and 80th Birthday Celebration. Q-Chem is a comprehensive ab-initio quantum-chemistry package with capabilities range from the highest performance DFT/HF calculations to high level post-HF correlation methods in electronic structure calculations. Q-Chem tackles a wide range of molecular problems in academic, government and commercial laboratories, including: Molecular Structures Electronic Spectra Chemical Reactions NMR Spectra Molecular Vibrations Solvation Effects Combined QM/MM Method The workshop will take place in the Center for Computational Research of the University at Buffalo, NY 701 Ellicott Street, Buffalo, NY 14203. The workshop will consist of hands-on tutorial sessions, and will provide opportunities to learn basic and advanced features of computational tools in Q-Chem. Please bring your computer laptop for the workshop (Windows 7/Vista/XP preferred). The software can be downloaded from the workshop website (http://www.q-chem.com/wsbf_tut.html). There is no charge for attending the workshop, however the space is limited. Please register by May 7th at the registration website (http://www.q-chem.com/wsbf_regist.html). We look forward to seeing you at the workshop. I apologize if you have received multiple copies of this announcement. Sincerely, Jing Kong, PhD CEO and Chief Scientist Q-Chem, Inc. ------=_NextPart_000_002E_01CADD7C.D6F2CCC0 Content-Type: text/html; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable

Dear colleague,

The Center for Computational Research of the = University at Buffalo and Q-Chem Inc. would like invite you for one day's workshop = entitled: "Advances in methods and applications of electronic structure = calculations with Q-Chem program" (http://www.q-chem.com/wsbf_hh= .html). The workshop will be on May 11th, a day after Harry King = Retirement Symposium and 80th Birthday Celebration.

Q-Chem is a comprehensive ab-initio = quantum-chemistry package with capabilities range from the highest performance DFT/HF calculations to high level post-HF correlation methods in electronic = structure calculations. Q-Chem tackles a wide range of molecular problems in = academic, government and commercial laboratories, including:

Molecular Structures

Electronic Spectra

Chemical Reactions

NMR Spectra

Molecular Vibrations

Solvation Effects

Combined QM/MM Method

The workshop will take place in the Center for = Computational Research of the University at Buffalo, NY 701 Ellicott Street, Buffalo, = NY 14203. The workshop will consist of hands-on tutorial sessions, and will provide opportunities to learn basic and advanced features of = computational tools in Q-Chem. Please bring your computer laptop for the workshop (Windows 7/Vista/XP preferred). The software can be downloaded from the workshop website (http://www.q-chem.com/wsbf_t= ut.html). There is no charge for attending the workshop, however the space is = limited. Please register by May 7th at the registration website (http://www.q-chem.com/wsb= f_regist.html). We look forward to seeing you at the workshop.

I apologize if you have received multiple copies of this = announcement.

Sincerely,

Jing Kong, PhD

CEO and Chief Scientist

Q-Chem, Inc.

------=_NextPart_000_002E_01CADD7C.D6F2CCC0-- From owner-chemistry@ccl.net Sat Apr 17 05:47:00 2010 From: "=}yahoo.com" To: CCL Subject: CCL:G: G03:Different Charges on Molecules Message-Id: <-41675-100417051100-28134-l7JbWj9EZhG5U+EyJp+mmw:+:server.ccl.net> X-Original-From: _[yahoo.com> Content-Type: multipart/alternative; boundary="0-1502758341-1271495451=:37078" Date: Sat, 17 Apr 2010 02:10:51 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: ()yahoo.com] --0-1502758341-1271495451=:37078 Content-Type: text/plain; charset=us-ascii Thanks for your reply Dr. Serge Gorelsky gorelsky Can I do this job in Gaussian09 without AOMIX soft or do I need to use your software? Best Regards AF ________________________________ > From: Serge Gorelsky gorelsky~!~gmail.com To: "~)yahoo.com> Sent: Tue, March 2, 2010 8:49:33 PM Subject: CCL:G: G03:Different Charges on Molecules You can assign the different charges to different molecular parts in a single calculation by using the "fragment-defined" initial guess for the wavefunction in Gaussian 03. Please see the Appendix 2 of the AOMix manual (www.sg-chem.net) for more details. On Tue, Mar 2, 2010 at 9:11 AM, !=!yahoo.com wrote: Dear CCL subscribers, >I have two molecules near each other. How can I assign different amount of charges to each molecule in Gaussian 03? >Thanks in advance. >Regards, >AF > > -- Best regards, Serge Gorelsky --0-1502758341-1271495451=:37078 Content-Type: text/html; charset=us-ascii

Thanks for your reply Dr. Serge Gorelsky gorelsky
Can I do this job in Gaussian09 without AOMIX soft or do I need to use your software?
Best Regards
AF

From: Serge Gorelsky gorelsky~!~gmail.com <owner-chemistry(~)ccl.net>
To: "(~)yahoo.com>
Sent: Tue, March 2, 2010 8:49:33 PM
Subject: CCL:G: G03:Different Charges on Molecules

You can assign the different charges to different molecular parts in a single calculation by using the "fragment-defined" initial guess for the wavefunction in Gaussian 03. Please see the Appendix 2 of the AOMix manual (www.sg-chem.net) for more details.

On Tue, Mar 2, 2010 at 9:11 AM,=!yahoo.com <owner-chemistry{:}ccl.net> wrote:

Dear CCL subscribers,
I have two molecules near each other. How can I assign different amount of charges to each molecule in Gaussian 03?
Thanks in advance.
Regards,
AF

--
Best regards,
Serge Gorelsky

--0-1502758341-1271495451=:37078--