From owner-chemistry@ccl.net Thu Feb 4 09:12:00 2021 From: "Alexander Sokolov sokolov.8 ~ osu.edu" To: CCL Subject: CCL: 52nd Midwest Theoretical Chemistry Conference at Ohio State Message-Id: <-54267-210204091054-4560-Sb0z10isbJNNpKi+3zOBrw*_*server.ccl.net> X-Original-From: "Alexander Sokolov" Date: Thu, 4 Feb 2021 09:10:53 -0500 Sent to CCL by: "Alexander Sokolov" [sokolov.8]![osu.edu] Dear Colleagues, Due to the ongoing pandemic, we have made a decision to postpone the 52nd Midwest Theoretical Chemistry Conference (MWTCC) at the Ohio State University (Columbus, OH, USA) for one more year, with a full intention to host an in-person conference in 2022. Our conference is now scheduled to take place on June 2 - 4, 2022. We hope to see many of you in person at the Ohio State University in 2022! We will follow up with more information in this email list and on our conference website (mwtcc.osu.edu) in early 2022. John Herbert (herbert===chemistry.ohio-state.edu) Steffen Lindert (lindert.1===osu.edu) Sherwin Singer (singer===chemistry.ohio-state.edu) Alexander Sokolov (sokolov.8===osu.edu) From owner-chemistry@ccl.net Thu Feb 4 17:14:01 2021 From: "Russell Boyd russell.boyd^^dal.ca" To: CCL Subject: CCL: 12th Triennial Congress of WATOC Message-Id: <-54268-210204171133-19049-VS5FzQtgeGWkGpt0ciArYg(!)server.ccl.net> X-Original-From: "Russell Boyd" Date: Thu, 4 Feb 2021 17:11:31 -0500 Sent to CCL by: "Russell Boyd" [russell.boyd__dal.ca] The 12th Triennial Congress of the World Association of Theoretical and Computational Chemists has been postponed to July 3-8, 2022. Please mark your calendar. We hope to see you in Vancouver, Canada next year. Russell J. Boyd (Chair), Alex Brown, Gino DiLabio and Stacey D. Wetmore WATOC 2020 Organizing Committee From owner-chemistry@ccl.net Thu Feb 4 22:47:01 2021 From: "Sherrill, David sherrill(a)chemistry.gatech.edu" To: CCL Subject: CCL: Georgia Tech Summer 2021 REU Program in Theoretical and Computational Chemistry Message-Id: <-54269-210204211227-14911-+vylA6+JLTkZrey/vSKEhg]=[server.ccl.net> X-Original-From: "Sherrill, David" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_DM6PR07MB5146608E7055DFB8B3A6420CE3B29DM6PR07MB5146namp_" Date: Fri, 5 Feb 2021 02:12:16 +0000 MIME-Version: 1.0 Sent to CCL by: "Sherrill, David" [sherrill\a/chemistry.gatech.edu] --_000_DM6PR07MB5146608E7055DFB8B3A6420CE3B29DM6PR07MB5146namp_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Georgia Tech will host its annual Summer Program in Theoretical and Computational Chemistry as part of its National Science Foundation Research Experiences for Undergraduates program in chemistry and biochemistry. The program is open to U.S. citizens and permanent residents from universities outside of Georgia Tech. During the ten week REU program, students will conduct research in one of the theoretical chemistry groups at Georgia Tech, which include the groups of Professors J. C. Gumbart, Joshua Kretchmer, Jesse McDaniel, and David Sherrill. Research projects will be available in the areas of classical and quantum dynamics, statistical mechanics, and electronic structure theory with possible application areas including large-scale biomolecules, electrochemical energy storage, and complex materials. The Summer Program in Theoretical and Computational Chemistry aims to provide a more in depth picture of the larger field of theoretical chemistry than a normal REU research experience by facilitating interactions across all four research groups and through a series of introductory lectures and demonstrations in theoretical and computational chemistry at the undergraduate level. Due to COVID, all activities will be remote. However, a strong focus will be on ensuring that REU participants are fully integrated into the research groups even in this remote setting. The program is open to students who will be in their junior or senior years during the next academic year. The program runs from May 17 - July 24, and successful applicants will receive a stipend of $5000 for the 10 week program. Applications are due March 1st. See the Georgia Tech REU page for more details (https://reu.chemistry.gatech.edu/). --- C. David Sherrill Professor of Chemistry Professor of Computational Science and Engineering Associate Director, Institute for Data Engineering and Science Georgia Institute of Technology --_000_DM6PR07MB5146608E7055DFB8B3A6420CE3B29DM6PR07MB5146namp_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Georgia Tech will host its annual Summer Program in Theoretical and
Computational Chemistry as part of its National Science Foundation
Research Experiences for Undergraduates program in chemistry and
biochemistry. The program is open to U.S. citizens and permanent
residents from universities outside of Georgia Tech.  During the<= /div>
ten week REU program, students will conduct research in one of
the theoretical chemistry groups at Georgia Tech, which include
the groups of Professors J. C. Gumbart, Joshua Kretchmer, Jesse
McDaniel, and David Sherrill. Research projects will be available in
the areas of classical and quantum dynamics, statistical mechanics,
and electronic structure theory with possible application areas
including large-scale biomolecules, electrochemical energy storage, an= d
complex materials. The Summer Program in Theoretical and Computational=
Chemistry aims to provide a more in depth picture of the larger field<= /div>
of theoretical chemistry than a normal REU research experience by
facilitating interactions across all four research groups and through<= /div>
a series of introductory lectures and demonstrations in theoretical an= d
computational chemistry at the undergraduate level.

Due to COVID, all activities will be remote. However, a strong focus
will be on ensuring that REU participants are fully integrated into
the research groups even in this remote setting. The program is
open to students who will be in their junior or senior years during
the next academic year. The program runs from May 17 - July 24, and
successful applicants will receive a stipend of $5000 for the 10 week<= /div>
program. Applications are due March 1st. See the Georgia Tech REU page=
for more details (https://reu.chemistry.gatech.edu/).

---
C. David Sherrill
Professor of Chemistry
Professor of Computational Science and Engineering
Associate Director, Institute for Data Engineering and Science
Georgia Institute of Technology


--_000_DM6PR07MB5146608E7055DFB8B3A6420CE3B29DM6PR07MB5146namp_-- From owner-chemistry@ccl.net Thu Feb 4 23:21:01 2021 From: "Mark Zottola mzottola]~[gmail.com" To: CCL Subject: CCL: Firefly B3LYP and M06 Message-Id: <-54270-210204225044-29526-f0z6AeGqObzIh223P2Vseg*server.ccl.net> X-Original-From: Mark Zottola Content-Type: multipart/alternative; boundary="00000000000020a26b05ba8eb97f" Date: Fri, 5 Feb 2021 12:50:26 +0900 MIME-Version: 1.0 Sent to CCL by: Mark Zottola [mzottola(_)gmail.com] --00000000000020a26b05ba8eb97f Content-Type: text/plain; charset="UTF-8" I have been using Firefly and found an *interesting* result. For the molecules, H2O, H2O2 and (H2O)2, I get the exact same geometry using either the B3LYP or M06 functional. Has anyone else noted this phenomenon within Firefly? With the recent demise of Alex Granovsky, is there anyone taking the mantle of Firefly development? Thanks for any help you can send my way. --00000000000020a26b05ba8eb97f Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
I h= ave been using Firefly and found an *interesting* result.=C2=A0 For the mol= ecules, H2O, H2O2 and (H2O)2, I get the exact same geometry using either th= e B3LYP or M06 functional.=C2=A0 Has anyone else noted this phenomenon with= in Firefly?=C2=A0 With the recent demise of Alex Granovsky, is there anyone= taking the mantle of Firefly development?=C2=A0=C2=A0
Thanks for any help you can send my= way.
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