From owner-chemistry@ccl.net Sun Jun 29 01:05:00 2014 From: "Haya Kornweitz hayak]=[ariel.ac.il" To: CCL Subject: CCL: Constant Distance between two molecules during optimization in g09 Message-Id: <-50292-140629010227-5114-vcTZEDKhWLqd55fr9YW1UQ]~[server.ccl.net> X-Original-From: "Haya Kornweitz" Date: Sun, 29 Jun 2014 01:02:26 -0400 Sent to CCL by: "Haya Kornweitz" [hayak.*.ariel.ac.il] Dear CCLs I want to perform a DFT optimization calculation for two molecules together using g09. Is there a way to keep the distance between these two molecules constant during the optimization? Gratefully Haya From owner-chemistry@ccl.net Sun Jun 29 14:20:00 2014 From: "Partha Sengupta anapspsmo^gmail.com" To: CCL Subject: CCL: asymmetrical bending and asymmetric torsional mode for IR spectra Message-Id: <-50293-140629115552-20684-RD64pl6BrAq2OD7JatDhCA-x-server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=047d7b6d80b06492e604fcfb9310 Date: Sun, 29 Jun 2014 21:25:46 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo _ gmail.com] --047d7b6d80b06492e604fcfb9310 Content-Type: text/plain; charset=UTF-8 Friends, How can I distinguish asymmetrical bending and asymmetric torsional mode for IR spectra when numerical data are obtained in Quantum chemical calculation? Partha -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --047d7b6d80b06492e604fcfb9310 Content-Type: text/html; charset=UTF-8
Friends, How can I distinguish asymmetrical bending and asymmetric torsional mode for IR spectra when numerical data are obtained in Quantum chemical calculation?
Partha

--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan
--047d7b6d80b06492e604fcfb9310-- From owner-chemistry@ccl.net Sun Jun 29 15:32:00 2014 From: "Abrash, Samuel sabrash%a%richmond.edu" To: CCL Subject: CCL: asymmetrical bending and asymmetric torsional mode for IR spectra Message-Id: <-50294-140629153034-26990-A9w1nKfjoFhCuNa5SZBjKA{}server.ccl.net> X-Original-From: "Abrash, Samuel" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_A7C78D2AEE62DB40B9CB1ADE9D5990A2EB904C5Arinzlerrichmond_" Date: Sun, 29 Jun 2014 19:30:27 +0000 MIME-Version: 1.0 Sent to CCL by: "Abrash, Samuel" [sabrash::richmond.edu] --_000_A7C78D2AEE62DB40B9CB1ADE9D5990A2EB904C5Arinzlerrichmond_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable By a combination of the vibrational symmetry, and visualizing the modes usi= ng a gui interface like jmol, gaussview, avogadro, WebMO, etc. ________________________________ > From: owner-chemistry+sabrash=3D=3Drichmond.edu|ccl.net [owner-chemistry+sa= brash=3D=3Drichmond.edu|ccl.net] on behalf of Partha Sengupta anapspsmo^gma= il.com [owner-chemistry|ccl.net] Sent: Sunday, June 29, 2014 11:55 AM To: Abrash, Samuel Subject: CCL: asymmetrical bending and asymmetric torsional mode for IR spe= ctra Friends, How can I distinguish asymmetrical bending and asymmetric torsiona= l mode for IR spectra when numerical data are obtained in Quantum chemical = calculation? Partha -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --_000_A7C78D2AEE62DB40B9CB1ADE9D5990A2EB904C5Arinzlerrichmond_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
By a combination of the vibrational symmetry, and visualizing the mo= des using a gui interface like jmol, gaussview, avogadro, WebMO, etc.
From: owner-chemistry+sabrash=3D=3Dri= chmond.edu|ccl.net [owner-chemistry+sabrash=3D=3Drichmond.edu|ccl.net] = on behalf of Partha Sengupta anapspsmo^gmail.com [owner-chemistry|ccl.net]<= br> Sent: Sunday, June 29, 2014 11:55 AM
To: Abrash, Samuel
Subject: CCL: asymmetrical bending and asymmetric torsional mode for= IR spectra

Friends, How can I distinguish asymmetrical bending and asymmetric tor= sional mode for IR spectra when numerical data are obtained in Quantum chem= ical calculation?
Partha

--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan
--_000_A7C78D2AEE62DB40B9CB1ADE9D5990A2EB904C5Arinzlerrichmond_--