From owner-chemistry@ccl.net Mon Oct 15 08:33:00 2012 From: "Emilio Xavier Esposito emilio.esposito]-[gmail.com" To: CCL Subject: CCL: COMP abstract submission for New Orleans closes Tuesday, October 23, 2012 Message-Id: <-47764-121015071641-10363-j4/kCW3ZZPy7I9aAJqu87w_+_server.ccl.net> X-Original-From: Emilio Xavier Esposito Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 15 Oct 2012 07:16:07 -0400 MIME-Version: 1.0 Sent to CCL by: Emilio Xavier Esposito [emilio.esposito],[gmail.com] Hi The COMP Programming Board would like to remind you that abstract submissions for the COMP technical program at the New Orleans ACS meeting closes at 11pm Central Time on Tuesday, October 23, 2012. Authors can submit their abstract via http://abstracts.acs.org . Information about COMP events at the New Orleans ACS Meeting (April 7-11, 2013) can be found at the following links: *COMP Symposia at the New Orleans ACS meeting* _Member Contributed Symposia_ http://web2011.acscomp.org/meetings/national-acs-program _Invited Symposia_ http://web2011.acscomp.org/meetings/national-acs-program/new-orleans-2013 *COMP Awards at the New Orleans ACS meeting* _Chemical Computing Group Excellence Award for Graduate Students_ http://web2011.acscomp.org/awards/chemical-computing-group-excellence-award _OpenEye Outstanding Junior Faculty Award in Computational Chemistry_ http://web2011.acscomp.org/awards/the-comp-acs-outstanding-junior-faculty-award _Peter Kollman Graduate Award in Supercomputing_ http://web2011.acscomp.org/awards/peter-kollman-graduate-award-in-supercomputing _Thomas Kuhn Paradigm Shift Award_ http://web2011.acscomp.org/awards/thomas-kuhn-paradigm-shift-award *Graduate Student and Post Doc Image Contest* http://web2011.acscomp.org/awards/brochureimagecontest *Submitting an abstract for the New Orleans ACS meeting and Presenter Information* http://web2011.acscomp.org/meetings/presenter-information *Organizing a symposium within COMP at a 2014 ACS National Meeting* http://web2011.acscomp.org/meetings/organizer-information Thank you for your time The COMP Programming Board Emilio Xavier Esposito Michael Feig Maciej Haranczyk Eric V Patterson Yufeng Jane Tseng Scott A Wildman Follow us on Twitter! http://twitter.com/acsCOMPprog From owner-chemistry@ccl.net Mon Oct 15 17:01:00 2012 From: "Deepak Bandyopadhyay debug22::gmail.com" To: CCL Subject: CCL: *abstracts due Oct 22*: ACS New Orleans session on visualizing/analysing screening data Message-Id: <-47765-121015165132-19353-Fcrn4YvvyZS02VcC5ujycQ:server.ccl.net> X-Original-From: Deepak Bandyopadhyay Content-Type: multipart/alternative; boundary=f46d0438eba97c5eb404cc1f33fc Date: Mon, 15 Oct 2012 16:51:26 -0400 MIME-Version: 1.0 Sent to CCL by: Deepak Bandyopadhyay [debug22-#-gmail.com] --f46d0438eba97c5eb404cc1f33fc Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable FYI: the deadline is extended to Oct 22. Response to my CfP has been good, but do hope to receive a few more submissions. Deepak. ---------- Forwarded message ---------- > From: Deepak Bandyopadhyay Date: Fri, Sep 28, 2012 at 4:20 PM Subject: call for abstracts: ACS New Orleans session on visualizing/analysing screening data To: CHEMISTRY : ccl.net Hello all, I'm chairing a CINF session at the next ACS (New Orleans, April 7-11 2013) on: *=93Advances in Visualizing and Analyzing Biomolecular Screening Data"* If you have a cool new method to enable the rapid visualization and analysis of large amounts of screening data (experimental, not computational vHTS) to find novel hits and/or mine useful and hidden information from screens, and are able to attend this meeting, please submit an abstract for this symposium ASAP. The submission deadline is in mid-Oct. Contact me with any questions. Thanks, Deepak. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Deepak Bandyopadhyay, PhD Principal Scientist, GlaxoSmithKline 1250 S Collegeville Rd, Collegeville PA 19426 Phone: (610) 917 7928 Fax: (610) 917 7393 --f46d0438eba97c5eb404cc1f33fc Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable FYI: the deadline is= extended to Oct 22. =A0Response to my CfP has been good, but do hope to re= ceive a few more submissions.

Deepak.

---------- Forwarded message ----------
F= rom: Deepak Bandyopadhyay <debug22 : gmail= .com>
Date: Fri, Sep 28, 2012 at 4:20 PM
Subject: call for abstracts: ACS New = Orleans session on visualizing/analysing screening data
To: CHEMISTRY : ccl.net

Hello all,

I'm chairing a=A0CINF session=A0at the next ACS (New Orleans, April 7-11 2013) on:
= =93Advances in Visualizing and Analyzing Biomolecular Screening Data"
If you have a cool n= ew method to enable the rapid visualization and analysis of large amounts o= f screening data (experimental, not computational vHTS) to find novel hits = and/or mine useful and hidden information from screens, and are able to att= end this meeting, please submit an abstract for this symposium ASAP. The su= bmission deadline is in mid-Oct. Contact me with any questions.

Thanks,
Deepak.
~~~~~~~~~~~~= ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Deepak Bandyopadhyay, PhD=A0 =A0 =A0 = =A0 =A0
Principal Scientist, GlaxoSmithKline
1250 S Collegeville Rd,= Collegeville PA 19426
Phone: (610) 917 7928=A0 =A0 Fax: (610) 917 7393

--f46d0438eba97c5eb404cc1f33fc-- From owner-chemistry@ccl.net Mon Oct 15 18:46:00 2012 From: "Reza Shojaei shojaei81|*|gmail.com" To: CCL Subject: CCL:G: Gaussian optimization Message-Id: <-47766-121015184429-20615-fVkajqfTBbsybBC4IKOkeQ^_^server.ccl.net> X-Original-From: "Reza Shojaei" Date: Mon, 15 Oct 2012 18:44:28 -0400 Sent to CCL by: "Reza Shojaei" [shojaei81#gmail.com] I do optimization for Tetrahydrofuran at different levels of theory using different basis sets. this compound has different conformers. C1, C2, Cs exploiting Mp2/aug-cc-pVTZ, shows that C1 is transition state and Cs is global minimum. and C2 is also minimum. but using Mp2/aug-cc-pVDZ, Cs becomes transition state and C2 is minimum. but the strange thing is about C1 conformer which has no problem but checking the output of Gaussian shows that even starting with C1 structure as initial structure doesn't end to real C1 structure and the output is more similar C2. does anyone have any Idea, how can i get optimized structure at Mp2/aug-cc-pVDZ level?