From owner-chemistry@ccl.net Wed Feb 13 06:23:01 2013 From: "Ulrike Salzner salzner{=}gmail.com" To: CCL Subject: CCL: States of Helium cation Message-Id: <-48224-130213061718-10309-GrLzU+N0/v4gWg7BmapThQ%x%server.ccl.net> X-Original-From: Ulrike Salzner Content-Type: multipart/alternative; boundary=f46d0447878d9c746a04d5994860 Date: Wed, 13 Feb 2013 13:17:11 +0200 MIME-Version: 1.0 Sent to CCL by: Ulrike Salzner [salzner:+:gmail.com] --f46d0447878d9c746a04d5994860 Content-Type: text/plain; charset=ISO-8859-1 Dear collegues, I calculated the first 15 excited states of the the helium cation at the CIS/aug-ccpvqz level. I naively expected to get the order of states as usually given in textbooks for 1-electron systems with degenerate s,p,and d orbitals. Instead, the excitation energy to 3d orbitals is about 1.8 eV lower than to 3p. This is also the order of the orbitals which differ by 4.5 eV. As it is a one electron system, the result should be exact. Shouldn't it? Any comments will be highly appreciated. Regards, Ulrike -- Assoc. Prof. Ulrike Salzner Department of Chemistry Bilkent University 06800 Bilkent, Ankara --f46d0447878d9c746a04d5994860 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear collegues,
I calculated the f= irst 15 excited states of the the helium cation at the CIS/aug-ccpvqz level= . I naively expected to get the order of states as usually given in textboo= ks for 1-electron systems with degenerate s,p,and d orbitals. Instead, the = excitation energy to 3d orbitals is about 1.8 eV lower than to 3p. This is = also the order of the orbitals which differ by 4.5 eV. As it is a one elect= ron system, the result should be exact. Shouldn't it? Any comments will= be highly appreciated.
Regards,
Ulrike

-- =
Assoc. Prof. Ulrike Salzner
Department of Chemistry
Bilkent Unive= rsity
06800 Bilkent, Ankara
--f46d0447878d9c746a04d5994860-- From owner-chemistry@ccl.net Wed Feb 13 13:38:01 2013 From: "James Gary Prudhomme jprudhomme*|*healthtech.com" To: CCL Subject: CCL: Structure-Based Drug Design: Genome to Drug Lead with Big Data Message-Id: <-48225-130213120038-917-S20erQOBbBT8bfgjsMDaWA+*+server.ccl.net> X-Original-From: "James Gary Prudhomme" Date: Wed, 13 Feb 2013 12:00:37 -0500 Sent to CCL by: "James Gary Prudhomme" [jprudhomme_._healthtech.com] ******** PLEASE FORWARD TO YOUR COLLEAGUES******** ************************************************************************** CHI/Bio-IT Worlds 13th Annual Structure-Based Drug Design: Genome to Drug Lead with Big Data Approach June 19-21, 2013 Boston, MA http://www.healthtech.com/sbd ************************************************************************** At CHI/Bio-IT World's thirteenth annual Structure-Based Drug Design conference, you will hear about developments in insilico technology, as well as experimental approaches useful for accurately predicting and modeling the structures of proteins in structure-based drug design efforts. In addition, examples of successful applications of such technology approaches to genome-to-drug lead investigations will be addressed. Keynote Presentation: Drugging the Undruggable: Transforming Nature's -Helix into Breakthrough Medicines Tomi Sawyer, Ph.D., CSO, Aileron Therapeutics Sessions: * Structure-Based Drug Design for Kinase * Drug Resistance * Force Field Calculation * GPCR * Water & Solvation in Drug Design * Fragment-Based Drug Design * Protein-Protein Interaction * Epigenetic Targeting Scientific Advisory Board: Dr. Don Jacobs, University of North Carolina Charlotte Dr. Jon Mason, Heptares Therapeutics Ltd. Dr. Stephan Schurer, University of Miami Dr. Xiayang Qiu, Pfizer, Inc. Dr. David Dalgarno, ARIAD Pharmaceuticals, Inc. Dr. Gergely Toth, University of Cambridge Dr. Scot Mente, Pfizer Global R&D Groton Labs CALL FOR POSTERS: CHI invites researchers to present a poster to expose their research to its delegates. Accepted posters will be included in the conference proceedings. http://www.healthtech.com/Conferences_Overview.aspx?id=88586 DOWNLOAD PDF BROCHURE: http://www.healthtech.com/Conferences_Content.aspx?ekfrm=122075 HOW TO REGISTER: Web: https://chidb.com/register/2013/sbd/reg.asp Call: 781-972-5400 Email: reg[#]healthtech.com From owner-chemistry@ccl.net Wed Feb 13 14:18:00 2013 From: "Stefan Grimme grimme|*|thch.uni-bonn.de" To: CCL Subject: CCL: States of Helium cation Message-Id: <-48226-130213140047-21744-S5C7zrNjV0bzhM9dwgPLXQ/./server.ccl.net> X-Original-From: "Stefan Grimme" Date: Wed, 13 Feb 2013 14:00:45 -0500 Sent to CCL by: "Stefan Grimme" [grimme]_[thch.uni-bonn.de] Dear Ulrike, your numbers are correct. The aug-cc-pVQZ AO basis simply is not saturated in the diffuse p and d-part. Even the diffuse sp-functions are not sufficient to describe n=2, i.e., in my CIS calculation there is still 0.1 eV difference between 2s and 2p. Using the VQZ 1s and a large even-tempered series for p and d will in the end yield the right result since as you said CIS is exact for 1e systems. Cheers! Stefan Prof. Dr. Stefan Grimme (grimme-$-thch.uni-bonn.de) Chair of Theoretical Chemistry Mulliken Center for Theoretical Chemistry University of Bonn Beringstr. 4, D-53115 Bonn, Germany http://www.thch.uni-bonn.de/tc/ From owner-chemistry@ccl.net Wed Feb 13 23:45:00 2013 From: "Evgeny Blokhin jam31.:.yandex.ru" To: CCL Subject: CCL: Seeking for confederate:material science data-mining project Message-Id: <-48227-130213182914-26223-kgBx8B6zsRtV6EJ+VX4H7Q~!~server.ccl.net> X-Original-From: "Evgeny Blokhin" Date: Wed, 13 Feb 2013 18:29:13 -0500 Sent to CCL by: "Evgeny Blokhin" [jam31++yandex.ru] Dear CCL readers, This is to ask politely for your suggestion / thoughts. The reason is the following. For the last five years I deal with ab initio modeling in material science and have collected thousands of output files of different simulation codes. To satisfy the needs of classification, data retrieval and processing I have created an utility tool using python and javascript programming languages (for core and UI resp.). This tool simplifies daily routine works: extracts the results, keeps track of calculation details, automatically classifies the data, allows various further manipulations (conversion, visualisation etc.). However, it is developed as a hobby in a spare time and is not enough tested, of course contains bugs and suited mainly for the tastes of mine and my several colleagues. Not a secret, that automation / data-mining initiatives in material science become quite popular in the world last years (e.g. Materials project from MIT, CMR tool from Denmark DTU, Quixote project etc.) How do you think, where would be possible to continue developing such a tool on a full-time basis? May be you can recommend someone in _European_ industry / academia, who has interests in the areas of database-driven calculations / data-mining / automation in material science. Another question: given such tool is well-tested, stable, robust and open-source, would you use it for your own scientific work? Do you use already something? No names / links were mentioned in order to avoid Slashdot effect and inappropriate advertising. However, if you are interested to share some thoughts in private or would like to have a look, please contact me at evgeny.blokhin at gmail.com Thanks for reading. Evgeny