From owner-chemistry@ccl.net Fri Jun 26 01:56:00 2009 From: "Kshatresh Dutta Dubey kshatresh{=}gmail.com" To: CCL Subject: CCL: Role of semi empirical methods Message-Id: <-39621-090625112008-11171-oXcxw6TW29Hpa6HCeTHAWA++server.ccl.net> X-Original-From: Kshatresh Dutta Dubey Content-Type: multipart/alternative; boundary=00163646c00447d64d046d2cbe74 Date: Thu, 25 Jun 2009 19:37:25 +0530 MIME-Version: 1.0 Sent to CCL by: Kshatresh Dutta Dubey [kshatresh_._gmail.com] --00163646c00447d64d046d2cbe74 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear All ... can anyone describe me briefly that what is the role of different semi empirical methods like MNDO, MNDO/PDDG, etc on a system?? More clearly, i want to ask that if some one simulate a system by different semi empirical methods separately, which property of the system will vary much more??? Every help is heartily appreciated. Regards... Kshatresh Dutta Dubey --00163646c00447d64d046d2cbe74 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear All ...
can anyone describe me briefly t= hat what is the role of different semi empirical methods like MNDO, MNDO/PD= DG, etc on a system??
More clearly, i =A0want to ask that if some= one simulate a system by different semi empirical methods separately, whic= h property of the system will vary much more???
=A0Every help is heartily appreciated.
Regards...=
Kshatresh Dutta Dubey
--00163646c00447d64d046d2cbe74-- From owner-chemistry@ccl.net Fri Jun 26 05:55:01 2009 From: "Mahmoud Korani Abdel-Latif mkkhedr*hotmail.com" To: CCL Subject: CCL:G: Single Point Gaussian 03 Message-Id: <-39622-090626045916-13285-J0/rbYGr2Yc1fwayZv0QhA:server.ccl.net> X-Original-From: "Mahmoud Korani Abdel-Latif" Date: Fri, 26 Jun 2009 04:59:11 -0400 Sent to CCL by: "Mahmoud Korani Abdel-Latif" [mkkhedr]*[hotmail.com] Dear CLL'ers, Thanks in advance, I am doing single point calculations using Gaussian 03 but, I have got the following error message. No special actions if energy rises. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 22 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 5 forward-backward iterations Density matrix is not changing but DIIS error= 1.21D-06 CofLast= 4.64D-01. The SCF is confused. Error termination via Lnk1e in /usr/soft/chemie//g03/l502.exe at Fri Jun 26 10:42:19 2009. Job cpu time: 0 days 0 hours 30 minutes 58.4 seconds. File lengths (MBytes): RWF= 115 Int= 0 D2E= 0 Chk= 5 Scr= 1 Could any one suggest me a solution. Thanks again and any help will be appreciated. Mahmoud From owner-chemistry@ccl.net Fri Jun 26 07:24:00 2009 From: "Ol Ga eurisco1/./pochta.ru" To: CCL Subject: CCL:G: Single Point Gaussian 03 Message-Id: <-39623-090626065517-30888-K//0jVkEH0dI70caoSPBiQ * server.ccl.net> X-Original-From: "Ol Ga" Date: Fri, 26 Jun 2009 06:55:13 -0400 Sent to CCL by: "Ol Ga" [eurisco1::pochta.ru] Dear Mr. Mahmoud Korani Abdel-Latif, I suggest you to type in your route section the keyword scf with options mentioned below scf(xqc,tight,maxcycle=512,vshift=100) Sincerely, Ol Ga > Sent to CCL by: "Mahmoud Korani Abdel-Latif" [mkkhedr]*[hotmail.com] > Dear CLL'ers, > Thanks in advance, > I am doing single point calculations using Gaussian 03 but, I have got the following error message. > No special actions if energy rises. > EnCoef did 3 forward-backward iterations > EnCoef did 2 forward-backward iterations > EnCoef did 4 forward-backward iterations > EnCoef did 22 forward-backward iterations > EnCoef did 3 forward-backward iterations > EnCoef did 4 forward-backward iterations > EnCoef did 5 forward-backward iterations > Density matrix is not changing but DIIS error= 1.21D-06 CofLast= 4.64D-01. > The SCF is confused. > Error termination via Lnk1e in /usr/soft/chemie//g03/l502.exe at Fri Jun 26 10:42:19 2009. > Job cpu time: 0 days 0 hours 30 minutes 58.4 seconds. > File lengths (MBytes): RWF= 115 Int= 0 D2E= 0 Chk= 5 Scr= 1 > Could any one suggest me a solution. > Thanks again and any help will be appreciated. > Mahmoud From owner-chemistry@ccl.net Fri Jun 26 07:58:00 2009 From: "James Robinson james.robinson]=[prosonix.co.uk" To: CCL Subject: CCL: Gaussian SCF problem.. Message-Id: <-39624-090626073259-6927-mNYTzy0WLT3Vuacf3R6q4w ~~ server.ccl.net> X-Original-From: "James Robinson" Date: Fri, 26 Jun 2009 07:32:55 -0400 Sent to CCL by: "James Robinson" [james.robinson%x%prosonix.co.uk] Dear Mahmoud Korani Abdel-Latif I too came across this problem a few years ago. I used SCF=(QC,tight,maxcycle=999) in the route section. Also do check the multiplicity of your system and perform a STABLE calculation to check the stability of the calculated wavefunction. I think it just changes parameters in the matrices and checks the energy always rises, thus confirming you have a minimum energy, in wave function space only, for your single point calculation. James Senior Scientist Prosonix Ltd, Oxford, UK From owner-chemistry@ccl.net Fri Jun 26 10:57:01 2009 From: "Oellien, F (Frank) frank.oellien*sp.intervet.com" To: CCL Subject: CCL: GCC 2009 - Call for Paper Message-Id: <-39625-090622082829-25776-lpRQCuaQAG0QhC413CUmYA===server.ccl.net> X-Original-From: "Oellien, F (Frank)" Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 22 Jun 2009 13:50:53 +0200 MIME-Version: 1.0 Sent to CCL by: "Oellien, F (Frank)" [frank.oellien(!)sp.intervet.com] CALL FOR PAPERS 5th German Conference on Chemoinformatics Hotel 'Der Achtermann', Goslar, Germany 8 - 10 November 2009 Dear Colleagues, The CIC division of the German Chemical Society announces the 5. German = Conference on Chemoinformatics (http://www.gdch.de/gcc2009) to be held = in Goslar, Germany, November 8 - 10, 2009. We are inviting the submission of abstracts for talks and posters in the = following plenary sessions: * Chemoinformatics and Drug Discovcery=20 * Chemical Information, Patents, and Databases=20 * Molecular Modelling=20 * Computational Material Science and Nanotechnology=20 In addition other highlights in the field of Computational Chemistry are = also welcome.=20 Invited Speakers this year are:=20 Karl-Heinz Baringhaus, Sanofi-Aventis, Frankfurt am Main/D=20 Knut Baumann, University Braunschweig, Braunschweig/D=20 G=FCnter von Kiedrowski, University of Bochum, Bochum/D=20 Ekaterina Ryjkina, Henkel, D=FCsseldorf/D=20 Christoph Sotriffer, University of W=FCrzburg, W=FCrzburg/D=20 Eberhard Voit, Georgia Institute of Technology, Atlanta/USA=20 Antony Williams, ChemSpider, Wake Forest/USA Visit the conference website at www.gdch.de/gcc2009 for more information = or access directly the Call-for-Paper PDF = http://www.gdch.de/vas/tagungen/tg/einlad5358.pdf The deadline for the submission of abstracts is 30 July 2009! Again we limit the number of participants to max 200. So please register = early.=20 In addition we will introduce a limit of 60 posters. I hope to see you in Goslar again.=20 Frank Oellien=20 GDCh CIC Chair=20 Mit freundlichen Gr=FC=DFen / With kind regards=20 Dr. Frank Oellien BioChemInformatics Scientist Intervet Innovation GmbH Zur Propstei 55270 Schwabenheim, Germany E-Mail: frank.oellien/./sp.intervet.com Phone: +49 (6130) 948 365 =09 Fax: +49 (6130) 948 517 =09 =20 Home http://www.intervet.com Sitz der Gesellschaft: Schwabenheim Amtsgericht Mainz, HRB 23 166 = Gesch=E4ftsf=FChrer: Dr. Peter Schmid -------------------------------------- This message and any attachments are solely for the intended recipient. If you are not the intended recipient, disclosure, copying, use or distribution of the information included in this message is prohibited -- please immediately and permanently delete. -------------------------------------- From owner-chemistry@ccl.net Fri Jun 26 16:37:01 2009 From: "lekha nath acharya lna005*latech.edu" To: CCL Subject: CCL:G: about an error in g03 Message-Id: <-39626-090626154505-13900-IyQ5G8YICWJHSAT//cVxTw\a/server.ccl.net> X-Original-From: "lekha nath acharya" Date: Fri, 26 Jun 2009 15:45:01 -0400 Sent to CCL by: "lekha nath acharya" [lna005^latech.edu] Hi, I am trying to optimize the PCM calculations in various solvents(chloroform,toluene,gas). My input file is as follows %nprocs=4 %mem=4GB #p b3pw91/6-31G* scrf=(solvent=CHCL3,read,pcm) scf=(tight,maxcycle=500) iop(3/33=1) opt=gdiis And the error message I encountered is as follows: ------------------------------------------------------------------------------ Excessive number of vertices on a tessera. Error termination via Lnk1e in /usr/local/packages/gaussian03/g03/l301.exe at Fri Jun 26 13:48:32 2009. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 1 Scr= 1 would anybody be able to help me in this regard? Thanks in advance. Sincerely, lekhnath acharya IfM,louisiana tech university