From owner-chemistry@ccl.net Sun Feb 5 02:28:00 2017 From: "Michael Morgan michaelmorgan937#%#gmail.com" To: CCL Subject: CCL:G: oscillator strength (frdel) Message-Id: <-52622-170205013444-22128-ubKBCpHyTvdU1vpIxYHHBA__server.ccl.net> X-Original-From: "Michael Morgan" Date: Sun, 5 Feb 2017 01:34:43 -0500 Sent to CCL by: "Michael Morgan" [michaelmorgan937-*-gmail.com] Dear All, In output of a TDDFT calculation using Gaussian, after printing out length form and velocity form oscillator strengths, there is always a third form oscillator strength pirnted: 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) Can anyone give me some hint what is it? what is the physical meaning of this definition and application? which paper/reference should I look for to learn more about it? Thank you very much! Best, Michael From owner-chemistry@ccl.net Sun Feb 5 13:36:01 2017 From: "Wendy A Warr wendy[-]warr.com" To: CCL Subject: CCL: A good read Message-Id: <-52623-170205131946-4127-GvdGyxT468SEt+5kdSqSMA : server.ccl.net> X-Original-From: "Wendy A Warr" Date: Sun, 5 Feb 2017 13:19:44 -0500 Sent to CCL by: "Wendy A Warr" [wendy:+:warr.com] Chemical Information and Computation 2016 Number Two; 252nd ACS National Meeting and Exposition, Philadelphia, PA, August 21-25, 2016 We are pleased to announce the publication of our 48th report in this series. It starts with the usual news section covering people, awards, and industry news, and recent developments at over 60 organizations in the computational chemistry, cheminformatics, chemical information, and publishing markets. It also has detailed transcripts of technical presentations in ACS symposia on cheminformatics, sharing pharmaceutical industry data, and harnessing the literature to inform rational compound design, including topics such as free energy calculation, biological networks, data semantics, chemogenomics and other databases, and matched molecular pairs. A further five presentations from other meetings cover miscellaneous topics such as AI in drug discovery, patents, research funding, and a computational notebook. A report on the Herman Skolnik Award symposium (already available on open access) is appended. Order forms at http://www.warr.com. Contents list at http://www.warr.com/morepubs.html. Fifty percent discount to academia and government. Wendy Dr Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy]*[warr.com http://www.warr.com Skype: wendyannewarr Twitter: ]*[WendyAnneWarr From owner-chemistry@ccl.net Sun Feb 5 18:00:00 2017 From: "Wendy A Warr wendy]_[warr.com" To: CCL Subject: CCL: InChI v1.05 released Message-Id: <-52624-170205175850-27984-dpJHg0ljrDxetTGnjfjQHQ|server.ccl.net> X-Original-From: "Wendy A Warr" Date: Sun, 5 Feb 2017 17:58:49 -0500 Sent to CCL by: "Wendy A Warr" [wendy]^[warr.com] I'm pleased to pass on that the final 1.05 release of InChI is now live at http://www.inchi-trust.org/downloads/ Reaction InChI 1.0 software will be forthcoming shortly. Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./Fax +44 (0)1477 533837 wendy[A]warr.com http://orcid.org/0000-0002-7064-4739 http://www.warr.com Skype: wendyannewarr Twitter: [A]WendyAnneWarr