From owner-chemistry@ccl.net Mon Feb 2 08:19:01 2015 From: "Hemlata Agarwala cclhemlata%%gmail.com" To: CCL Subject: CCL: redox potentials Message-Id: <-50981-150202073045-1977-o6Y1whVmStzdq48kZPZMlA#server.ccl.net> X-Original-From: Hemlata Agarwala Content-Type: multipart/alternative; boundary=047d7bacc48e494a32050e1a1fb5 Date: Mon, 2 Feb 2015 13:30:40 +0100 MIME-Version: 1.0 Sent to CCL by: Hemlata Agarwala [cclhemlata,,gmail.com] --047d7bacc48e494a32050e1a1fb5 Content-Type: text/plain; charset=UTF-8 Hi everyone I need to find the reduction potential of a metal complex in a particular polar solvent using DFT calculations. I have already optimized the structure in gas phase using B3LYP/SDD/6-31G*. Can anyone please suggest me, stepwise, the most probable plausible way of doing this. Thank you in advance Best regards Hemlata --047d7bacc48e494a32050e1a1fb5 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi everyone

I need to find the reductio= n potential of a metal complex in a particular polar solvent using DFT calc= ulations. I have already optimized the structure in gas phase using B3LYP/S= DD/6-31G*. Can anyone please suggest me, stepwise, the most probable plausi= ble way of doing this.

Thank you in advance
<= div>
Best regards
Hemlata
--047d7bacc48e494a32050e1a1fb5-- From owner-chemistry@ccl.net Mon Feb 2 10:54:01 2015 From: "promila DHANDA promila43.:.yahoo.com" To: CCL Subject: CCL:G: TO KNOW HOW WE CALCULATE HOLE TRANSPORT MOBILITY Message-Id: <-50982-150202023023-962-pWuOQY6hNzcEJYDSBVGa7g],[server.ccl.net> X-Original-From: "promila DHANDA" Date: Mon, 2 Feb 2015 02:30:22 -0500 Sent to CCL by: "promila DHANDA" [promila43(_)yahoo.com] THIS FIELD IS NEW FOR ME .PLEASE HELP ME. PLEASE TELL ME HOW TO CALCULATE HOLE TRANSPORT MOBILITY BY GAUSSIAN . WHICH KEYWORD USED TO CALCULATE HOLE TRANSPORT MOBILITY. HOW WE CALCULATE REORGANIZATION ENERGY ? PLEASE HELP ME.. From owner-chemistry@ccl.net Mon Feb 2 11:29:01 2015 From: "Jan Goetze jpg9^^^st-andrews.ac.uk" To: CCL Subject: CCL: redox potentials Message-Id: <-50983-150202104256-31473-3zryq7rk0oc3Cgf8+qRnqA _ server.ccl.net> X-Original-From: Jan Goetze Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_639C41FF23D9674EB9106BE0C9BF46A791C1BB86UOSDUNMBX3stand_" Date: Mon, 2 Feb 2015 15:37:00 +0000 MIME-Version: 1.0 Sent to CCL by: Jan Goetze [jpg9 a st-andrews.ac.uk] --_000_639C41FF23D9674EB9106BE0C9BF46A791C1BB86UOSDUNMBX3stand_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Hemlata, there is a well explained example in an article by Castro and Buehl JCTC (2= 014) 10, 243-251 doi: 10.1021/ct400975w Best wishes, Jan Goetze School of Chemistry University of St Andrews > Hi everyone > > I need to find the reduction potential of a metal complex in a particular > polar solvent using DFT calculations. I have already optimized the > structure in gas phase using B3LYP/SDD/6-31G*. Can anyone please suggest > me, stepwise, the most probable plausible way of doing this. > > Thank you in advance > > Best regards > Hemlata > --_000_639C41FF23D9674EB9106BE0C9BF46A791C1BB86UOSDUNMBX3stand_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear Hemlata,

there is a well explained example in an article by Castro and Buehl JCTC (2= 014) 10, 243-251 doi: 10.1021/ct400975w

Best wishes,

Jan Goetze

School of Chemistry
University of St Andrews

> Hi everyone
>
> I need to find the reduction potential of a metal complex in a particu= lar
> polar solvent using DFT calculations. I have already optimized the
> structure in gas phase using B3LYP/SDD/6-31G*. Can anyone please sugge= st
> me, stepwise, the most probable plausible way of doing this.
>
> Thank you in advance
>
> Best regards
> Hemlata
>
--_000_639C41FF23D9674EB9106BE0C9BF46A791C1BB86UOSDUNMBX3stand_-- From owner-chemistry@ccl.net Mon Feb 2 12:04:01 2015 From: "M. Nicklaus mn1 * helix.nih.gov" To: CCL Subject: CCL: Announcement: Chemistry from Structure Workshop, Feb 12, 2015, Germantown, MD USA Message-Id: <-50984-150202111519-7172-zudBhsUCkaPjx56trKMNRg : server.ccl.net> X-Original-From: "M. Nicklaus" Content-Type: text/plain; charset="US-ASCII"; format=flowed Date: Mon, 2 Feb 2015 11:14:59 -0500 MIME-Version: 1.0 Sent to CCL by: "M. Nicklaus" [mn1#helix.nih.gov] Chemistry from Structure (CFS2015) Workshop February 12, 2015, Germantown, MD, USA The combination of powerful molecular modeling methods with advanced structure analysis technologies, capable of exploring macromolecular structures and their small-molecule ligands at a remarkable level of detail, has resulted in the emergence of a new field dedicated to the simulation, characterization, and annotation of large macromolecules with chemical accuracy. These efforts have begun to close the gap between classical macromolecular models and chemical ones but have resulted in new challenges as well, including computational and informatics ones. This one-day workshop is aimed at discussing the state of the art in instrumentation and software development in this emerging area, to assess its future impact on computer-aided drug design efforts, and to facilitate a conversation that could help us establish priorities, uncover hidden problems, and suggest validation mechanisms for new approaches and techniques. This free one-day event will be held at Montgomery College in the Bioscience Education Building in Germantown, Maryland. Participation is free but registration is requested. See http://csn.ncifcrf.gov/Workshop/Home.html for more details and registration. Raul E. Cachau, Frederick National Lab. for Cancer Research Marc C. Nicklaus, NCI/NIH, NCI-Frederick From owner-chemistry@ccl.net Mon Feb 2 18:09:01 2015 From: "Rana, Anup rana[a]chemie.uni-siegen.de" To: CCL Subject: CCL: Help needed for CASSCF computation either in g09 or in NWChem Message-Id: <-50985-150202180654-14324-MB0U5uzchlHv7+v+DF+llQ|*|server.ccl.net> X-Original-From: "Rana, Anup" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 2 Feb 2015 23:06:47 +0000 MIME-Version: 1.0 Sent to CCL by: "Rana, Anup" [rana*|*chemie.uni-siegen.de] Hi all, Recently I performed one reaction and when I did DFT computation, I found that the reaction is following a stepwise path involving biradical intermediate. So far I know from literature that CASSCF can treat all those multireference problems very well. I have never done CASSCF computation and that is why I am worried about that. It would be really nice if someone suggest me, step by step, how to do this computation either in g09 or in NWChem. I am not a theoretician and that is why a clear technical aspect would be really great for me. Thank you very much in advance. With best regards, Anup Rana