From owner-chemistry@ccl.net Mon Jan 14 02:27:00 2013 From: "Joan Torras joan.torras . upc.edu" To: CCL Subject: CCL:G: Software announcement: Release of PUPIL 2.0 Message-Id: <-48064-130113184417-18147-u/SviVEq4LXYSem0EN+Gaw-#-server.ccl.net> X-Original-From: Joan Torras Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 14 Jan 2013 00:44:03 +0100 MIME-Version: 1.0 Sent to CCL by: Joan Torras [joan.torras=upc.edu] We are pleased to announce the release of PUPIL 2.0. PUPIL (Program for User Package Interface and Linking), is a software environment that allows users and developers to link quickly and efficiently together multiple pieces of software in a fully automated multi-scale simulation. * Graphic User Interface to build the main simulation input file. * Simulation Manager to lead the multi-scale simulation between different Calculation Units. * Interface with Amber v10, v11 and v12 * Interface with DL_CLASS v1.9 (DL_POLY) * Interface with Gaussian03 and 09 * Interface with deMon2k * Interface with NWChem * Interface with Siesta v3.1 (Start/Stop and CycleQM behaviors) * Interface with mndo97 (Start/Stop QM role behaviors) * stubMD. Stub program for interface sample and testing playing a Molecular Dynamics Calculation Unit role. * stubQM. Stub program for interface sample and testing, playing a Cycle Quantum Mechanics Calculation Unit role. * stubDI. Stub program for interface sample and testing,playing an external Domain Identifier Calculation Unit role. New Features: * New user-friendly interface of partitioning rules dialogue * New Fixed link-pair rule has been added to the partitioning rules. * "Load/Save" feature in partitioning rules. * Partitioning rules are evaluated at each simulation step only when distance-based partitioning rules are required. For full details of PUPIL's features and capabilities, visit our web page: http://pupil.sourceforge.net/ The PUPIL Team. From owner-chemistry@ccl.net Mon Jan 14 08:32:01 2013 From: "Massimo Ottonelli massimo||chimica.unige.it" To: CCL Subject: CCL:G: Unexpected error in G09 Rev B.01 Message-Id: <-48065-130114072946-16786-Mo6mZM+3VSUDMPpi0b+l2Q|server.ccl.net> X-Original-From: Massimo Ottonelli Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Mon, 14 Jan 2013 13:34:36 +0100 Mime-Version: 1.0 Sent to CCL by: Massimo Ottonelli [massimo%x%chimica.unige.it] Dear Sam and Lars, thanks for the reply. The assuption of Lars are corret, and to my knowledge in Gaussian 98 and 03 works since (to my knowldege) I do not found any indications I guessed that this will work on G09 too. Looking in literature I see that this kind of calculations will be possible also on G09 but the version is d.1. For this reason I guessed that was a little bug of my "older" release and could be interesting to found is someone as overcome it. With my best regards Massimo From owner-chemistry@ccl.net Mon Jan 14 09:06:00 2013 From: "Saurabh Kumar Singh singh.sourav86-x-gmail.com" To: CCL Subject: CCL: Error in DKH calculation in Gaussian 09 Message-Id: <-48066-130114070231-15435-aCQCErtSYsEkiztLycb2MA()server.ccl.net> X-Original-From: "Saurabh Kumar Singh" Date: Mon, 14 Jan 2013 07:02:30 -0500 Sent to CCL by: "Saurabh Kumar Singh" [singh.sourav86*_*gmail.com] am doing the calculations (single point) on lanthanides, (Gd) where i want to employ the relativistic effect on Gd. I have written integral=DKH in the input file and used the SARC-ZORA basis set for Gd. After few minutes calculations kills with the error, Symmetry not used in FoFDir. MinBra= 0 MaxBra= 0 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Inconsistency in FixDFA. Error termination via Lnk1e in /usr/local/bin/g09l/g09/l301.exe at Mon Jan 14 16:46:03 2013. Job cpu time: 0 days 0 hours 14 minutes 24.6 seconds. File lengths (MBytes): RWF= 180 Int= 0 D2E= 0 Chk= 1 Scr= 1 Please suggest me solution to get rid of this error. Thanks Saurabh From owner-chemistry@ccl.net Mon Jan 14 10:18:00 2013 From: "Herbert Fruchtl Herbert.Fruchtl]~[st-andrews.ac.uk" To: CCL Subject: CCL: proper RI-JK citation Message-Id: <-48067-130114100707-21282-9d6NFW8w/jE6SpVH3ag3Gw|,|server.ccl.net> X-Original-From: Herbert Fruchtl Content-Language: en-GB Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="Windows-1252" Date: Mon, 14 Jan 2013 15:06:38 +0000 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [Herbert.Fruchtl##st-andrews.ac.uk] I don't think we were the first, but the paper you mean is An Implementation of RI-SCF on Parallel Computers, Fruchtl, H. A. , Kendall, R. A. , Harrison, R. J. & Dyall, K. G., International Journal of Quantum Chemistry. 64, 1, p. 63-69 (1997) which was followed by a brief review article on RI and similar methods in a memorial issue for Jan Almlof: The impact of the Resolution of the Identity approximate integral method on modern ab initio algorithm development Kendall, R. A. & Fruchtl, H. A.,: Theoretica Chimica Acta. 97, 1-4, p. 158-163 (1997). Our implementation in NWChem (it's probably still there, in an undocumented corner of the code) used the Global Arrays to store the 3-center integrals, which precluded using spatial sparsity and turned out to be rather inefficient for everything except rather dense systems with large basis sets. Just in case somebody is interested in history... Herbert ________________________________________ > From: owner-chemistry+herbert.fruchtl==st-andrews.ac.uk/./ccl.net [owner-chemistry+herbert.fruchtl==st-andrews.ac.uk/./ccl.net] on behalf of Neese, Frank frank.neese^cec.mpg.de [owner-chemistry/./ccl.net] Sent: 13 January 2013 20:25 To: Herbert Fruchtl Subject: CCL: proper RI-JK citation Sent to CCL by: "Neese, Frank" [frank.neese|-|cec.mpg.de] Dear Timofii, The earliest paper I know that does the Hartree-Fock exchange with RI is by Kendall and Früchtl but I do not recall where it was published. It must have been around the mid/end 1990s. I have investigated the subject in 2000 and the results are in my habilitation thesis from 2001 but never appeared in the literature. The 2003 paper that you mentioned has nothing on the exchange part and hence is only on J, not on K. The Weigend paper was excellent and probably the first to demonstrate efficiency. Our later paper from 2009, while being based on the earlier work, did practically the same as Weigend and we take no credit for origrinality. The scope of the paper was different. If you, however, want to specifically reference the Orca implementation, this is a correct reference. All the best, Sincerely yours, Frank Neese Am 13.01.2013 um 19:59 schrieb "Tymofii Nikolaienko tim_mail%x%ukr.net" : > > Sent to CCL by: Tymofii Nikolaienko [tim_mail*|*ukr.net] > Dear CCLers! > > Could someone kindly help me and provide proper citation for the paper introducing > the "RI-JK" resolution-of-identity algorithm in the form as it is implemented in Orca 2.9 ? > > My own findings are: > a) F. Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002), > b) Neese F., J. Comp. Chem., 24, 1740–1747 (2003), > c) S. Kossmann and F. Neese, Chem. Phys. Lett. 481, 240 (2009), > but I'm not sure that any of these papers describe _exactly_ the algorithm used in Orca. > > Thank you in advance! > > Yours sincerely > Tymofiihttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt