From owner-chemistry@ccl.net Tue May 15 08:54:01 2012 From: "Marc Raupach raupach-*-students.uni-marburg.de" To: CCL Subject: CCL:G: Energy Decompostion Analysis for Periodic Boundary Condition Message-Id: <-46912-120515033659-14322-sPFEEi2AzN259x+gsXAKzg%x%server.ccl.net> X-Original-From: Marc Raupach Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="UTF-8" Date: Tue, 15 May 2012 09:36:39 +0200 Mime-Version: 1.0 Sent to CCL by: Marc Raupach [raupach]*[students.uni-marburg.de] Dear Colleague, I don't know about post-analysis codes for Gaussian or CRYSTAL yet. But you should look for the CSOV method which is already implemented within the CRYSTAL03 code. J. Chem. Phys. 124, 194105 (2006); http://dx.doi.org/10.1063/1.2198528 Furthermore an EDA scheme will be implemented within the ADF-BAND code soon. (STO basis sets, DFT) Greetings M. Raupach ==== Graduate Student Philipps-Universität Marburg Am Montag, den 14.05.2012, 09:15 -0400 schrieb SC Chan wileyregister2-x-gmail.com: > Sent to CCL by: "SC Chan" [wileyregister2**gmail.com] > Dear Colleague > > Does anybody know any code which can do an Energy Decomposition Analysis when performing a calculation on periodic systems? Precisely, when using GTO codes such as G09/Crystal, can the NBO or AOMIX codes do the post-analysis? > > Thank you for your answer. > > SC Chan > > ==== > Graduate Student > NTU Taiwan> > From owner-chemistry@ccl.net Tue May 15 09:32:01 2012 From: "Mike Towler qmcatcp_12]-[vallico.net" To: CCL Subject: CCL: Summer school/workshop, Tuscany, Italy Message-Id: <-46913-120515092125-20999-TnZ4JD7oCCQaichyG6JrOA/a\server.ccl.net> X-Original-From: "Mike Towler" Date: Tue, 15 May 2012 09:21:21 -0400 Sent to CCL by: "Mike Towler" [qmcatcp_12_._vallico.net] FINAL CALL Some places are still available at the international summer school "Quantum Monte Carlo and the CASINO program" to be held from Sunday 5th to Sunday 12th August 2012 at the Apuan Alps Centre for Physics - a 15th Century former monastery in the high-mountain village of Vallico Sotto in Tuscany, Italy. The school will present the latest techniques in high-accuracy computer simulation of molecules and materials through an extensive programme of lectures and practical classes; the Cambridge University quantum Monte Carlo code 'CASINO' will be used and the course is taught by its authors. There will also be a full programme of afternoon recreational activities including mountain walking, caving, canyoning, swimming and visits to local towns and restaurants with ample opportunity to get to know students with similar interests from around the world. More information and current list of participants: http://www.vallico.net/tti/tti.html http://www.vallico.net/tti/qmcatcp_12/announcement.html Poster http://www.tcm.phy.cam.ac.uk/~mdt26/poster.png Expressions of interest and further enquiries to Mike Towler (mdt26%%cam.ac.uk). Due to some late withdrawals, a small number of places are also available at the "Quantum Monte Carlo in the Apuan Alps" conference being held at the same venue one week earlier. See website for details, and feel free to enquire. From owner-chemistry@ccl.net Tue May 15 11:16:00 2012 From: "Bradley Welch bwelch5[#]slu.edu" To: CCL Subject: CCL: Calculating polarizabilitiy Message-Id: <-46914-120515111444-13632-qNX4UiZ3bU6KY/VwEzfYwA+/-server.ccl.net> X-Original-From: "Bradley Welch" Date: Tue, 15 May 2012 11:14:40 -0400 Sent to CCL by: "Bradley Welch" [bwelch5{=}slu.edu] Hey everyone, How would I compute the polarizability(induced dipole) of a benzene chloride dimer? From what I understand in the literature polarizabilities for polyatomics are averages of multiple polarizabilities in different directions. Would I just need to look at the interaction along the C6 axis and within the plane of the molecule? Bradley Welch Saint Louis University bwelch5###slu.edu Room 208