From owner-chemistry@ccl.net Tue Jul 18 09:23:01 2017 From: "Close, David M. CLOSED#%#mail.etsu.edu" To: CCL Subject: CCL:G: optimization error Message-Id: <-52900-170717193927-9862-U5H72fiM1rY00ikgmqaVWg===server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 17 Jul 2017 23:39:19 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED:-:mail.etsu.edu] You need to indicate how big the job is, and how much memory and scratch space is available. -----Original Message----- > From: owner-chemistry+closed==etsu.edu::ccl.net [mailto:owner-chemistry+closed==etsu.edu::ccl.net] On Behalf Of rana khalid rrkhalid^_^umich.edu Sent: Monday, July 17, 2017 2:16 PM To: Close, David M. Subject: CCL:G: optimization error Sent to CCL by: "rana khalid" [rrkhalid###umich.edu] Dear I am facing this error can you tell me about this error the last few line i paste here. FormBX had a problem. Error termination via Lnk1e in /nfs/amino-projects/rrkhalid/g09/l103.exe at Mon Jul 17 06:00:12 2017. Job cpu time: 2 days 1 hours 48 minutes 59.2 seconds. File lengths (MBytes): RWF= 596 Int= 0 D2E= 0 Chk= 52 Scr= 1 How i can sort out this error. I am new in gaussian. kindly guide me how can i change coordinates positions or add coordinates if required thanks.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Jul 18 15:33:01 2017 From: "Giuseppe Mallia g.mallia~!~imperial.ac.uk" To: CCL Subject: CCL:G: MSSC2017 - Ab initio Modelling in Solid State Chemistry - DEADLINES(2) Message-Id: <-52901-170718152403-8552-FK7Fr8glX/P0fgdkOYwDHA-.-server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Tue, 18 Jul 2017 15:24:01 -0400 Sent to CCL by: "Giuseppe Mallia" [g.mallia#,#imperial.ac.uk] MSSC2017 Ab initio Modelling in Solid State Chemistry Discovering quantum-mechanical simulations with CRYSTAL www.imperial.ac.uk/mssc2017 London Edition (New Users): London (UK), 18 - 22 September 2017 Directors: L. Bernasconi - N.M. Harrison - G. Mallia ### The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Computational Materials Science Group of the Science and Technology Facilities Council (STFC), in collaboration with the Theoretical Chemistry Group of the University of Torino, are organizing the 2017 MSSC Summer School on the "ab initio modelling of crystalline and defective solids with the CRYSTAL code". The week long school is designed for new users of CRYSTAL, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science. It will provide an introduction to the capabilities of quantum mechanical simulations and to the practical use of CRYSTAL. CRYSTAL is a general-purpose program for the study of periodic solids. It uses a local basis set comprised of Gaussian type functions and can be used to perform calculations at the Hartree-Fock, density functional or global and range-separated hybrid functionals (e.g. B3LYP, HSE06), double hybrid levels of theory. Analytical first derivatives with respect to the nuclear coordinates and cell parameters and analytical derivatives, up to fourth order, with respect to an applied electric field (CPHF/CPKS) are available. Registration is open! Extended deadline for payment of early bird fees: Friday 14th July Deadline for payment of reduced fees: Friday 25th August Deadline for payment of standard fees: Friday 8th September If you need an invitation letter for visa application, please proceed with the registration. The list of lecturers, registration details and general information can be found at the official School web site (see link above).