------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget*o*ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------

Sent to CCL by: "Eli Lam" [eli_lsh..yahoo.com.hk] Dear Jens, Thank you so much for your help! But I still have some queries.. 1) I've been trying to calculate the transition dipole moment using Gaussian03 with TDDFT calculations, but all have vanish to zero in the Singlet to Triplet excited states. I understand that it is a spin-forbidden transition and thus yielding zeros. However, is there any other ways to calculate the transition dipole moment for the Triplet excited states? 2) Actually I'm curious if this transition probability can give any hints to the emission intensity of a molecule? I've read some papers* that the transition dipole moment can give information to the phosphorescence rate, but would it be possible to give information to the radiative intensity of molecules? Thank you so much! Eli *1)Phys. Chem. Chem. Phys., 2009, 11, 1688-1896 2)J. Chem. Phys, 124, 124101 (2006) ------------------------

"Jens Spanget-Larsen spanget]_[ruc.dk" wrote: Sent to CCL by: Jens Spanget-Larsen [spanget+*+ruc.dk] This is a multi-part message in MIME format. --------------050400030504050601070501 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Dear Eli! The transition dipole moment is not equal to the difference between ground and excited state dipole moments. The electronic transition dipole moment is an integral defined as M(i,f) = <W(i)|m|W(f)>, where W(i) and W(f) are the electronic wavefunctions for the initial and final state, and m is the electric dipole moment operator, m = {mx,my,mz}. The transition dipole moment is a vector, and the direction of the vector is called the polarization direction of the transition. The transition probability is proportional to the square of the length of the vector (more precisely: proportional to the square of the projection onto the electric vector of the electromagnetic radiation field, but in isotropic media, the directional dependence is averaged over all orientations). - When you perform a Gaussian03 CIS or TD calculation, the x, y, and z-components of the transition moments for the calculated electronic transitions are printed under the heading "Ground to excited state transition electric dipole moments (Au)". Yours, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget^_^ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------

=A0 =A0 =A0 =A0 =A0 =A0 =A0I wanted calculate = electrostatic potentials of each atom in a molecule using G03. Can anybody = send me the keyword for calculating ESP using CHelp algorithm in gaussian.<= /div>

Thank you in advance.

Wi= th regards,

Ravi Kumar V.

IISc

India.

--bcaec5314267087da404a9fe0211-- From owner-chemistry@ccl.net Mon Aug 8 10:53:00 2011 From: "Reinaldo Pis Diez reinaldo.pisdiez,,gmail.com" To: CCL Subject: CCL: Molecular dynamics in materials Message-Id: <-45223-110808105056-14648-PAiFTbQbxE7pgptpzKsUmw_._server.ccl.net> X-Original-From: Reinaldo Pis Diez Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 08 Aug 2011 11:50:41 -0300 MIME-Version: 1.0 Sent to CCL by: Reinaldo Pis Diez [reinaldo.pisdiez.:.gmail.com] Dear Olalla, Try DL_POLY, it is free for academics and is very flexible accepting interaction potentials. Look at http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/index.shtml. Hope this helps, regards, Reinaldo On 08/07/2011 06:51 AM, Olalla Nieto Faza faza]=[uvigo.es wrote: > > Sent to CCL by: Olalla Nieto Faza [faza{}uvigo.es] > I'm interested in performing some molecular dynamics simulations in > materials (both crystalline and amorphous phases) using interatomic > potentials (not ab-initio MD). > Do you know of any available code (either commercial or not) that could > be suitable for this, or do you use our own programs for this? > > > Regards, > > Olalla > From owner-chemistry@ccl.net Mon Aug 8 11:28:01 2011 From: "Shobana Sundaram/FS/VCU ssundaram_+_vcu.edu" To: CCL Subject: CCL: Molecular dynamics in materials Message-Id: <-45224-110808100236-28804-jF9ck4+qJt+0zqw789Dhog_-_server.ccl.net> X-Original-From: Shobana Sundaram/FS/VCU Content-Type: multipart/alternative; boundary="=_alternative 004D1EE5852578E6_=" Date: Mon, 8 Aug 2011 10:02:06 -0400 MIME-Version: 1.0 Sent to CCL by: Shobana Sundaram/FS/VCU [ssundaram : vcu.edu] This is a multipart message in MIME format. --=_alternative 004D1EE5852578E6_= Content-Type: text/plain; charset="US-ASCII" Hello Dr. Olalla, Nieto Fazam Accelrys has a 'material studio' that's used by many companies and they're not free. Many use LAMMPS MD program from Sandia research lab ( http://lammps.sandia.gov/) . I think it's free. You can download from the link above. Good Luck! -Shobana -------------- Dr. Shobana Sundaram VCU-SOM Richmond, VA > From: "Olalla Nieto Faza faza]=[uvigo.es" To: "Sundaram, Shobana " Date: 08/07/2011 07:05 AM Subject: CCL: Molecular dynamics in materials Sent by: owner-chemistry+ssundaram==vcu.edu._-_.ccl.net Sent to CCL by: Olalla Nieto Faza [faza{}uvigo.es] I'm interested in performing some molecular dynamics simulations in materials (both crystalline and amorphous phases) using interatomic potentials (not ab-initio MD). Do you know of any available code (either commercial or not) that could be suitable for this, or do you use our own programs for this? Regards, Olalla -- Dr. Olalla Nieto Faza Universidade de Vigohttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--=_alternative 004D1EE5852578E6_= Content-Type: text/html; charset="US-ASCII" Hello Dr. Olalla, Nieto Fazam

Accelrys has a 'material studio' that's used by many companies and they're not free. Many use LAMMPS MD program > from Sandia research lab (http://lammps.sandia.gov/) . I think it's free. You can download from the link above.

Good Luck!

-Shobana

--------------

Dr. Shobana Sundaram
VCU-SOM
Richmond, VA

From: "Olalla Nieto Faza faza]=[uvigo.es" <owner-chemistry._-_.ccl.net>
To: "Sundaram, Shobana " <ssundaram._-_.vcu.edu>
Date: 08/07/2011 07:05 AM
Subject: CCL: Molecular dynamics in materials
Sent by: owner-chemistry+ssundaram==vcu.edu._-_.ccl.net

Sent to CCL by: Olalla Nieto Faza [faza{}uvigo.es] I'm interested in performing some molecular dynamics simulations in materials (both crystalline and amorphous phases) using interatomic potentials (not ab-initio MD). Do you know of any available code (either commercial or not) that could be suitable for this, or do you use our own programs for this? Regards, Olalla -- Dr. Olalla Nieto Faza Universidade de Vigo http://www.ccl.net/cgi-bin/ccl/send_ccl_message http://www.ccl.net/cgi-bin/ccl/send_ccl_message http://www.ccl.net/chemistry/sub_unsub.shtmlBefore posting, check wait time at:http://www.ccl.netJob:http://www.ccl.net/jobsConferences:http://server.ccl.net/chemistry/announcements/conferences/Search Messages:http://www.ccl.net/chemistry/searchccl/index.shtml http://www.ccl.net/spammers.txtRTFI:http://www.ccl.net/chemistry/aboutccl/instructions/
--=_alternative 004D1EE5852578E6_=-- From owner-chemistry@ccl.net Mon Aug 8 13:07:01 2011 From: "Manuel Melle Franco manuelmelle a gmail.com" To: CCL Subject: CCL: Molecular dynamics in materials Message-Id: <-45225-110808130454-27271-l++JlVY7kVoIYkNElc2Zww===server.ccl.net> X-Original-From: Manuel Melle Franco Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 8 Aug 2011 18:04:25 +0100 MIME-Version: 1.0 Sent to CCL by: Manuel Melle Franco [manuelmelle:-:gmail.com] Dear Olalla, I think you might be asking the wrong question. First you should see what sort of potentials are available for the systems you want to study and how good they are. Then, you should see what software supports or includes those potentials. regards Manu ____________________________________________________________ Mohandas K. Gandhi often changed his mind publicly. An aide once asked him how he could so freely contradict this week what he had said just last week. The great man replied that it was because this week he knew better. ____________________________________________________________ Manuel Melle-Franco, Ph.D. Investigador Auxiliar do Requimte Theoretical and Computational Chemistry Group Chemistry Department Faculty of Sciences University of Porto Rua do Campo Alegre,687 4169-007 Porto Portugal. --------------------------------------------------------- A mind all logic is like a knife all blade. It makes the hand bleed that uses it. Rabindranath Tagore --------------------------------------------------------- On Sun, Aug 7, 2011 at 10:51 AM, Olalla Nieto Faza faza]=[uvigo.es wrote: > > Sent to CCL by: Olalla Nieto Faza [faza{}uvigo.es] > I'm interested in performing some molecular dynamics simulations in > materials (both crystalline and amorphous phases) using interatomic > potentials (not ab-initio MD). > Do you know of any available code (either commercial or not) that could > be suitable for this, or do you use our own programs for this? > > > Regards, > > Olalla > > -- > Dr. Olalla Nieto Faza > Universidade de Vigo> http://www.ccl.net/cgi-bin/ccl/send_ccl_message> http://www.ccl.net/cgi-bin/ccl/send_ccl_message> http://www.ccl.net/chemistry/sub_unsub.shtml> http://www.ccl.net/spammers.txt> > > From owner-chemistry@ccl.net Mon Aug 8 23:18:00 2011 From: "Babak Khalili khalili.babak-.-gmail.com" To: CCL Subject: CCL:G: H- bond energy calculation with G03 Message-Id: <-45226-110808231635-16905-U3plCQ6WozGKgc2ShTbHJA%a%server.ccl.net> X-Original-From: "Babak Khalili " Date: Mon, 8 Aug 2011 23:16:31 -0400 Sent to CCL by: "Babak Khalili " [khalili.babak]|[gmail.com] Dear Colleagues How can we calculate the H-Bond interaction physicochemical properties with G03? Regards, Babak Khalii