From owner-chemistry@ccl.net Tue May 1 08:02:01 2018 From: "Tymofii Nikolaienko tim_mail||ukr.net" To: CCL Subject: CCL: Thresholds for geometry optimization Message-Id: <-53291-180501075649-14610-GwdCsw2Fi0vq01MFLrkMcw ~~ server.ccl.net> X-Original-From: Tymofii Nikolaienko Content-Language: uk Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Tue, 1 May 2018 14:56:29 +0300 MIME-Version: 1.0 Sent to CCL by: Tymofii Nikolaienko [tim_mail=-=ukr.net] Dear all, for some geometry optimizations involving force-fields I need to chose the maximum force convergence criterion. As an initial guess I'm going to use the corresponding thresholds used in ab initio packages (summarized, e.g.,  at http://www.psicode.org/psi4manual/master/optking.html#table-optkingconv ) But I can not figure out where have the values of these numerical threshold been taken from? Could someone please provide me with some references or other sources containing the correspondign estimations? Best regards, Tymofii From owner-chemistry@ccl.net Tue May 1 09:50:01 2018 From: "Jan Jensen compchemhighlights%a%gmail.com" To: CCL Subject: CCL: Computational Chemistry Highlight: April issue Message-Id: <-53292-180501033138-1192-utj3n+EtNhiPXOFd6OXpDQ..server.ccl.net> X-Original-From: Jan Jensen Content-Type: multipart/alternative; boundary="0000000000003ebf38056b1ff5b5" Date: Tue, 1 May 2018 09:31:25 +0200 MIME-Version: 1.0 Sent to CCL by: Jan Jensen [compchemhighlights]=[gmail.com] --0000000000003ebf38056b1ff5b5 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable The April issue of Computational Chemistry Highlights is out. CCH is an overlay journal th= at identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here . Table of content for this issue features contributions from Steven Bachrach and Jan Jensen: Hunting for organic molecules with artificial intelligence: Molecules optimized for desired excitation energies The Molecular Structure of gauche-1,3-Butadiene:Experimental Establishment of Non-planarity A Quintuple [6]Helicene with a Corannulene Core as a C5-Symmetric Propeller-Shaped =CF=80-System Interested in contributing? Read more here Interested in more? There are many ways to subscribe to CCH updates . --0000000000003ebf38056b1ff5b5 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

The April issue of=C2=A0Computat= ional Chemistry Highlights=C2=A0is out.


CCH is an=C2=A0overlay journal=C2=A0that identi= fies the most important papers in computational and theoretical chemistry p= ublished in the last 1-2 years. CCH is not affiliated with any publisher: i= t is a free resource run by scientists for scientists.=C2=A0You can read more about it here.


Table of content for = this issue features contributions from Steven Bachrach and Jan Jensen:

<= p style=3D"margin:0px;color:rgb(0,0,0);font-family:Times;font-size:medium;f= ont-variant-ligatures:normal">

Hunting for organic molecules with artificial intelligence: Mo= lecules optimized for desired excitation energies


The Molecular Structure of gauche-1,3-Butadiene:Experimental = Establishment of Non-planarity


--0000000000003ebf38056b1ff5b5-- From owner-chemistry@ccl.net Tue May 1 10:25:01 2018 From: "Grant Hill grant.hill(0)sheffield.ac.uk" To: CCL Subject: CCL: Royal Society of Chemistry Theoretical Chemistry Conference Message-Id: <-53293-180501053016-6431-brFwDM2sEJoBrV+3VzjTiA- -server.ccl.net> X-Original-From: Grant Hill Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Tue, 1 May 2018 10:30:08 +0100 Mime-Version: 1.0 (Mac OS X Mail 11.3 \(3445.6.18\)) Sent to CCL by: Grant Hill [grant.hill() sheffield.ac.uk] Dear colleagues, TCG conference, Sheffield (UK), July 16-18, 2018. The Theoretical Chemistry Group of the Royal Society of Chemistry is pleased to announce the TCG conference 2018, which will be held at the University of Sheffield on 16-18 July 2018. The meeting will cover a broad spectrum of theoretical and computational chemistry, including talks by leading international and UK scientists. It will also incorporate the TCG Graduate Student Meeting, where final-year graduate students compete for the Coulson prize for the best graduate student talk. Graduate students presenting posters will be eligible for a poster prize. Please indicate whether you are a PhD student when submitting a talk or poster abstract. We have an excellent line-up of invited speakers, and your talks and poster contributions are welcome. Deadlines: Talk abstracts: 18/05/2018 Poster abstracts: 01/06/2018 Registration: 08/06/2018 Registration (includes two nights accommodation and meals) is £300 (GBP), discounted to £250 (GBP) for students. Non-residential prices are also available. Invited speakers: Christine Mottet (Centre Interdisciplinaire de Nanoscience de Marseille, France) Karen Johnston (University of Strathclyde, UK) Paul Popelier (The University of Manchester, UK) Daniel T. Crawford (Virginia Tech, USA) Marie-Pierre Gaigeot (University of Evry, France) Conference website: http://bit.ly/tcg2018 Best wishes, Grant