From owner-chemistry@ccl.net Thu Jul 27 03:58:00 2017 From: "Maria Dimitrova maria.dimitrova..helsinki.fi" To: CCL Subject: CCL: Geometry optimization for a structure with multireference character Message-Id: <-52910-170726113145-10147-HszkON+GZhAiC4DVQgaY2A-#-server.ccl.net> X-Original-From: "Maria Dimitrova" Date: Wed, 26 Jul 2017 11:31:44 -0400 Sent to CCL by: "Maria Dimitrova" [maria.dimitrova:+:helsinki.fi] Hello, CC2 calculations in Turbomole on a small organic molecule with copper atoms showed that the molecule has a multireference character. Can you suggest what method will be suitable to optimize the geometry of the molecule? Is CASSCF in ORCA a good option? Best regards, Maria Dimitrova From owner-chemistry@ccl.net Thu Jul 27 19:31:01 2017 From: "Wendy Anne Warr wendy,,warr.com" To: CCL Subject: CCL: Latest compchem/cheminf report Message-Id: <-52911-170727160813-21131-/COChbspKCb8gIdBYLCb2Q+*+server.ccl.net> X-Original-From: "Wendy Anne Warr" Date: Thu, 27 Jul 2017 16:08:11 -0400 Sent to CCL by: "Wendy Anne Warr" [wendy^-^warr.com] Chemical Information and Computation 2017 Number One. 253rd ACS National Meeting and Exposition, San Francisco, CA, April 2-6, 2017 I am pleased to announce that my 49th report in this series will be ready for distribution in early August. 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: cloud computing text mining and natural language processing public-private partnerships in drug discovery and data sharing advances from CAS. In addition, from other meetings, there are two papers on data science, and chemical structure representation of inorganics and mixtures, plus two posters on similarity searching, and estimating predictive uncertainty. Two reports on the US and European ChemAxon user meetings (already available on open access) are appended. Order forms at http://www.warr.com. Contents list at http://www.warr.com/morepubs.html. 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