From owner-chemistry@ccl.net Tue May 15 04:31:00 2007 From: "Tobias Schwabe tobba{=}uni-muenster.de" To: CCL Subject: CCL: DFT for dispersion force Message-Id: <-34260-070515024728-8600-EPXKvjkYqodAZjOcnUdncQ|a|server.ccl.net> X-Original-From: Tobias Schwabe Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Tue, 15 May 2007 07:58:25 +0200 MIME-Version: 1.0 Sent to CCL by: Tobias Schwabe [tobba()uni-muenster.de] Hello Tian, you might find the following article helpful: "Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules" S. Grimme, J. Antony, T. Schwabe and C. Mück-Lichtenfeld, Org. Biomol. Chem., 2007, 5, 741 - 758 Beside the approach for dispersion effects of Grimme there is also a section where other methods are introduced and discussed. Best regards, Tobias Schwabe From owner-chemistry@ccl.net Tue May 15 05:42:00 2007 From: "Prof. Stefan Grimme grimmes-*-uni-muenster.de" To: CCL Subject: CCL: DFT for dispersion force Message-Id: <-34261-070515052106-5173-8y1/taWEwLu+kXS5+pwLug-*-server.ccl.net> X-Original-From: "Prof. Stefan Grimme" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 15 May 2007 12:30:01 +0200 MIME-Version: 1.0 Sent to CCL by: "Prof. Stefan Grimme" [grimmes . uni-muenster.de] Green Power powergreen*gmail.com wrote: > Hi, All > > Can you recommend a recent review paper about DFT method for the > description of dispersion force in weakly bound system? > Thank you > > Tian Dear Tian, we recently published a review about the DFT-D method (that includes dispersion in an accurate and quite efficient manner) in S. Grimme, J. Antony, T. Schwabe, C. Mueck-Lichtenfeld, Density Functional Theory with Dispersion Corrections for Supramolecular Structures, Aggregates, and Complexes of (Bio)Organic Molecules, Org. Biomol. Chem. 5, (2007), 741-758. This paper also includes a quite comprehensive list of other DFT based schemes for van der Waals an related complexes. Best wishes Stefan Grimme ____________________________________________________________ All theoretical chemistry is really physics and all theoretical chemists know it. (R. P. Feynman) All many-body physics is really chemistry and all theorists know it. (Anonymous) ____________________________________________________________ Prof. Dr. Stefan Grimme (grimmes{}uni-muenster.de) Organisch-Chemisches Institut (Abt. Theoretische Chemie) Westfaelische Wilhelms-Universitaet, Corrensstrasse 40 D-48149 Muenster, Tel (+49)-251-83 36512/33241/36515(Fax) http://www.uni-muenster.de/Chemie/OC/research/grimme/ support QChemistry with your PC http://qah.uni-muenster.de ____________________________________________________________ From owner-chemistry@ccl.net Tue May 15 07:02:00 2007 From: "Frank Neese neese[*]thch.uni-bonn.de" To: CCL Subject: CCL: New ORCA Version Released Message-Id: <-34262-070515070037-6053-AreCK9YjsV+Rt9KGX3AzSg-,-server.ccl.net> X-Original-From: Frank Neese Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Tue, 15 May 2007 13:00:26 +0200 Mime-Version: 1.0 Sent to CCL by: Frank Neese [neese[]thch.uni-bonn.de] Dear CCL'ers, today we have released the latest version of the ORCA electronic structure program. It is free for academic users and can be downloaded from our website http://www.thch.uni-bonn.de/tc/orca/. The present version (2.6.00) has significantly enhanced functionality. Specifically: - Parallelism has been re-installed. - Implementation of highly correlated single reference methods (so far only for closed shell ground states) * CCSD and CCSD(T) * QCISD and QCISD(T) * CPF and CEPA methods the rate limiting step involving the "four external" integrals can either be done via a full integral transformation, the RI approximation or in an AO direct way. The code is flexible and efficient. A spin unrestricted version is in preparation. - Efficient implementation of Head-Gordon's doubles correction to CIS (CIS(D) method). It is implemented in ORCA for excited states via the RI approximation. Using transformed RI integrals, the speed of the preceeding CIS calculation has been vastly improved compared to the previous AO based implementation (the use of transformed integrals is optional of course). Systems with up to ~1000 basis functions were succesfully treated with this code. - We have completely re-worked the geometry optimizer. Optimizations are more robust now and usually converge in fewer cycles. It is now possible to impose user defined constraints in internal coordinates and also to perform relaxed surface scans. Transition state finding is coming in a subsequent release. The starting Hessian can now be read from a previous optimization of frequency calculation and can be used to improve the convergence of optimization runs (e.g. a semi-empirical or small-basis set RI-DFT Hessian could be used). - The performance of canonical MP2 calculations has been improved, in particular for larger systems. - Stefan Grimme's dispersion corrections for a variety of DFT functionals and also for the new double hybrids B2PLYP and mPW2PLYP. - Last but not least, as usual, we have fixed the bugs that came to our attention. - A number of additional features have been implemented and will be documented following the publication of the original research. We hope that you enjoy the program! Best regards, Frank Neese and Frank Wennmohs on behalf of the ORCA development team From owner-chemistry@ccl.net Tue May 15 07:44:00 2007 From: "Albert Poater albertpo%%stark.udg.es" To: CCL Subject: CCL:G: Gibbs energy with solvent effects Message-Id: <-34263-070515074238-25757-wB81pc24DuBRxegz3oKD+Q.@.server.ccl.net> X-Original-From: "Albert Poater" Date: Tue, 15 May 2007 07:42:35 -0400 Sent to CCL by: "Albert Poater" [albertpo:-:stark.udg.es] Dear Gaussian users, I have one doubt. Which are the possible methods to calculate the Gibbs energy using geometries optimized in gas phase? The calculation of frequencies, + PCM, using these geometry is the most correct one? Or taking the value for the free energy included in the PCM calculation is also valid? And correcting the gas phase Gibbs energy by the free energy of the PCM calculation minus the energy also in PCM? Hoping your comments, Albert From owner-chemistry@ccl.net Tue May 15 09:10:00 2007 From: "Ying Xiong xiongying96-x-yahoo.com.cn" To: CCL Subject: CCL:G: MP2 calculation stopped without any error information s Message-Id: <-34264-070514215334-19757-swZKIusWQsiwSs6K+Ci8+A{:}server.ccl.net> X-Original-From: "Ying Xiong" Date: Mon, 14 May 2007 21:53:31 -0400 Sent to CCL by: "Ying Xiong" [xiongying96*o*yahoo.com.cn] Hi, I am doing MP2 single point energy calculation with G03. However the job is always stopped without any error information as follows: Could you give me some clue on what's wrong with it? Thanks ! Ying Xiong -------------------------------------------------------------------- Leave Link 502 at Mon May 14 20:46:54 2007, MaxMem= 1073741824 cpu: 2005.1 (Enter /share/cluster/SLES9/ppc64/apps/gaussian/D.02/g03/l801.exe) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.27D-04 Largest core mixing into a valence orbital is 6.66D-05 Range of M.O.s used for correlation: 45 660 NBasis= 660 NAE= 181 NBE= 181 NFC= 44 NFV= 0 NROrb= 616 NOA= 137 NOB= 137 NVA= 479 NVB= 479 Leave Link 801 at Mon May 14 20:46:59 2007, MaxMem= 1073741824 cpu: 2.2 (Enter /share/cluster/SLES9/ppc64/apps/gaussian/D.02/g03/l906.exe) FulOut=F Deriv=F AODrv=F NAtomX= 80 MMem= 23 MDisk= 137 MDiskD= 1 W3Min= 45936100 MinDsk= 35648767 NBas6D= 700 NBas2D= 246460 NTT= 245350 LW2= 2000000 MDV= 1073211049 MDiskM= 21254 NBas2p= 110518 Fully direct method using O(OVN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 IMap= 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 IMap= 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 IMap= 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 IMap= 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 IMap= 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 IMap= 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 JobTyp=1 Pass 1: I= 1 to 22 NPSUse= 1 ParTrn=F ParDer=F DoDerP=F. From owner-chemistry@ccl.net Tue May 15 10:03:01 2007 From: "Close, David M. CLOSED!A!mail.etsu.edu" To: CCL Subject: CCL:G: MP2 calculation stopped without any error information s Message-Id: <-34265-070515100205-21286-pxs5hUKtYdTk6KoZ1H85lQ . server.ccl.net> X-Original-From: "Close, David M." Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 15 May 2007 10:01:58 -0400 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED#%#mail.etsu.edu] It seems as if you have a storage problem. Does this error appear in the beginning of the calculation? To do an MP2 calculation you need a great deal of disk storage space. Are you sure you have enough space allocated? If not, have you used all the currently allocated disk space? Regards, Dave Close -----Original Message----- > From: owner-chemistry-.-ccl.net [mailto:owner-chemistry-.-ccl.net] Sent: Monday, May 14, 2007 9:54 PM To: Close, David M. Subject: CCL:G: MP2 calculation stopped without any error information s Sent to CCL by: "Ying Xiong" [xiongying96*o*yahoo.com.cn] Hi, I am doing MP2 single point energy calculation with G03. However the job is always stopped without any error information as follows: Could you give me some clue on what's wrong with it? Thanks ! Ying Xiong -------------------------------------------------------------------- Leave Link 502 at Mon May 14 20:46:54 2007, MaxMem= 1073741824 cpu: 2005.1 (Enter /share/cluster/SLES9/ppc64/apps/gaussian/D.02/g03/l801.exe) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.27D-04 Largest core mixing into a valence orbital is 6.66D-05 Range of M.O.s used for correlation: 45 660 NBasis= 660 NAE= 181 NBE= 181 NFC= 44 NFV= 0 NROrb= 616 NOA= 137 NOB= 137 NVA= 479 NVB= 479 Leave Link 801 at Mon May 14 20:46:59 2007, MaxMem= 1073741824 cpu: 2.2 (Enter /share/cluster/SLES9/ppc64/apps/gaussian/D.02/g03/l906.exe) FulOut=F Deriv=F AODrv=F NAtomX= 80 MMem= 23 MDisk= 137 MDiskD= 1 W3Min= 45936100 MinDsk= 35648767 NBas6D= 700 NBas2D= 246460 NTT= 245350 LW2= 2000000 MDV= 1073211049 MDiskM= 21254 NBas2p= 110518 Fully direct method using O(OVN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 IMap= 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 IMap= 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 IMap= 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 IMap= 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 IMap= 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 IMap= 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 JobTyp=1 Pass 1: I= 1 to 22 NPSUse= 1 ParTrn=F ParDer=F DoDerP=F.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 May 15 10:38:00 2007 From: "Stephen Wilson QuantumSystems%a%gmail.com" To: CCL Subject: CCL: Quantum Systems in Chemistry and Physics XII - Early Bird Registration Message-Id: <-34266-070515092312-807-Iwn/6U+fkBBCqp75C0BFnw^^^server.ccl.net> X-Original-From: "Stephen Wilson" Date: Tue, 15 May 2007 09:23:09 -0400 Sent to CCL by: "Stephen Wilson" [QuantumSystems(!)gmail.com] Quantum Systems in Chemistry and Physics XII Royal Holloway, University of London 30 August - 5 September, 2007 Early Bird Registration is now open at http://quantumsystems.googlepages.com/expressionofinterest The 2007 Workshop will include sessions on: Concepts and Methods in Quantum Chemistry and Physics; Correlation, Relaxation and Relativity Treatments Molecular Structure and Spectroscopy; Valence Theory, Nuclear Motion, Vibronic Effects Atoms and Molecules in Strong Electric and Magnetic Fields Condensed Matter; Complexes and Clusters; Surfaces and Interfaces Molecular and Nano-Materials and Electronics Reactive Collisions and Chemical Reactions Computational Chemistry, Biochemistry and Chemical Physics ---------------------------------------------------------------------------- Quantum Systems in Chemistry & Physics workshop, 2007 http://quantumsystems.googlepages.com/2007qscpworkshop ---------------------------------------------------------------------------- S. Wilson QuantumSystems(0)gmail.com From owner-chemistry@ccl.net Tue May 15 11:16:01 2007 From: "Trond SAUE tsaue===chimie.u-strasbg.fr" To: CCL Subject: CCL: A Coastal Voyage of Current Density Functional Theory (CDFT) Message-Id: <-34267-070515110052-24345-LGhwaRQqKfwA6MVOuz86TA]|[server.ccl.net> X-Original-From: "Trond SAUE" Date: Tue, 15 May 2007 11:00:48 -0400 Sent to CCL by: "Trond SAUE" [tsaue=chimie.u-strasbg.fr] Dear colleague, we are pleased to announce the international workshop "A Coastal Voyage of Current Density Functional Theory (CDFT)" to be held on the boat "MS Nordlys" between Troms and Trondheim, Norway, Sep 19-22 2007. Current density functional theory (CDFT), in which the electronic energy is a functional of charge AND current density, is a natural extension of the highly successful density functional theory (DFT). In order to boost further developments in this domain, we have decided to organize an international workshop on the famous Coastal Express gathering the leading experts in this field: Paul L. de Boeij, Kieron Burke, Klaus Capelle, Matthias Ernzerhof, Helmut Eschrig,Andreas Grling, Eberhard K. U. Gross, Walter Kohn (tentative), Gustavo Scuseria, Dage Sundholm, Carsten A. Ullrich, and Giovanni Vignale The registration fee of 500 EUR includes FULL BOARD three nights on the boat as well as the conference dinner in Troms. We will limit the number of participants to 70. We have a limited number of scholarships worth 150 euros available for PhD students and postdocs. Applications for these scholarships must contain a confirmation from the supervisor. In the case of too many applications priority will be given to PhD students. For more information see our web pages http://quantique.u-strasbg.fr/cdft2007 Welcome ! Trond Saue [tsaue..chimie.u-strasbg.fr] Kenneth Ruud Trygve Helgaker From owner-chemistry@ccl.net Tue May 15 11:48:00 2007 From: "Joe Corkery jcorkery|-|eyesopen.com" To: CCL Subject: CCL: The Kuhn dilemma and a possible solution Message-Id: <-34268-070515100538-22534-NwXtTS/cWcuCtGjinEy0/g=-=server.ccl.net> X-Original-From: Joe Corkery Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 15 May 2007 09:13:50 -0400 MIME-Version: 1.0 Sent to CCL by: Joe Corkery [jcorkery[-]eyesopen.com] Sengen Sun sengensun/./yahoo.com wrote: > Kuhn recognized that a significant (or important) > paradigm shift in scientific theories is generally > made by a younger scientist, and is strongly resisted > by the established scientific community, as shown by > the history. But a young scientist also tends to make > naive mistakes in theoretical science, complicating > the standout of a true theoretical revolution. > > I would like to call this dilemma between the young > and the established as the Kuhn dilemma. What is an > appropriate solution for the Kuhn dilemma then? How > about to establish an award for theoretical paradigm > shift? That would be really a good intention worth > praising. But who should be the judges? > The Thomas Kuhn Paradigm Shift Award already exists and is sponsored by OpenEye Scientific Software through the COMP division of the ACS. More information on the award and previous winners can be found at: http://membership.acs.org/c/Comp/awards.html#Anchor-11481 Joe -- Joseph Corkery, M.D. Principal Developer OpenEye Scientific Software, Inc. 222 Third Street, Suite 3120 Cambridge, MA 02142 T: 617-374-8844 F: 617-374-6575 From owner-chemistry@ccl.net Tue May 15 12:23:00 2007 From: "Andreas Klamt klamt_+_cosmologic.de" To: CCL Subject: CCL:G: Gibbs energy with solvent effects Message-Id: <-34269-070515113925-17864-iuomoK6uJKEHqhgfdEyDJw|,|server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Tue, 15 May 2007 16:45:47 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt(!)cosmologic.de] Hi Albert, as I already posted a few times: The vibrational contributions to solvation (at room temperature) are already implicitly aken into account in almost all solvation methods. It does not make any sense to combine them with explicit frequency calculations in the solvent, especially since the latter raise the question whther fast vibrations can be treated by equilibrium solvation. If you are going for Gibbs energies at variable temperature probably my COSMO-RS method (COSMOtherm program) is the only way to go (not just the COSMO-RS keyword in Gaussian!). Best regards Andreas Albert Poater albertpo%%stark.udg.es schrieb: > Sent to CCL by: "Albert Poater" [albertpo:-:stark.udg.es] > > > Dear Gaussian users, > I have one doubt. Which are the possible methods to calculate the Gibbs > energy using geometries optimized in gas phase? The calculation of > frequencies, + PCM, using these geometry is the most correct one? Or > taking the value for the free energy included in the PCM calculation is > also valid? And correcting the gas phase Gibbs energy by the free energy of the PCM calculation minus the energy also in PCM? > Hoping your comments, > Albert> > > > > > -- ----------------------------------------------------------------------------- Dr. habil. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt+*+cosmologic.de web: www.cosmologic.de ----------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics ----------------------------------------------------------------------------- From owner-chemistry@ccl.net Tue May 15 15:57:01 2007 From: "Sengen Sun sengensun%%yahoo.com" To: CCL Subject: CCL: The Kuhn dilemma and a possible solution Message-Id: <-34270-070515155325-29960-g/hHM0zXYbU0/cDjQSbwcA!^!server.ccl.net> X-Original-From: Sengen Sun Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Tue, 15 May 2007 12:53:06 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Sengen Sun [sengensun+/-yahoo.com] > > The Thomas Kuhn Paradigm Shift Award already exists > and is sponsored by OpenEye Scientific Software > through the COMP division of the ACS. More > information > on the award and previous winners can be found at: > > http://membership.acs.org/c/Comp/awards.html#Anchor-11481 > > > I have no doubt that these excellent works that really deserved the award. But my point is not to attack, but analyze specific issues related to science and philosophy in an unbiased manner by analyzing the inherent logics. Many young scientists on this list should be encouraged to have independent and unbiased thinking. - Will this established award make easier any future important theoretical paradigm shifts in chemistry? I would think there are two possiblities: This award could help, but it could also damage more. - If you don't agree with me, I'd like to hear your opinion. If you convince me using your rigorous logic, I would give up my opinion. If we don't agree with each other, let's move forward with our differences. It is very important to exchange how we think differently. Exchanging of the different thinkings in a free, open, fair, and professional way is the guaranteed way to help the next significant theoretical revolution by a weak young person. - Sengen ____________________________________________________________________________________ Park yourself in front of a world of choices in alternative vehicles. Visit the Yahoo! Auto Green Center. http://autos.yahoo.com/green_center/ From owner-chemistry@ccl.net Tue May 15 16:48:01 2007 From: "Junru Li ljr03__hotmail.com" To: CCL Subject: CCL:G: Any suggestions for using WTBS Message-Id: <-34271-070515140212-21721-hAPApsu2HjhdXL3qOsgJXA]-[server.ccl.net> X-Original-From: "Junru Li" Date: Tue, 15 May 2007 14:02:09 -0400 Sent to CCL by: "Junru Li" [ljr03]~[hotmail.com] Dear all, I am using the Gaussian 03 to optimize the strucure of HgCl in terms of bond length with UHF mehtod and WTBS for Hg. However, the output alway shows the words "Overflow in choose". I tried to use different ways to work it out, but they did not work. Thus, I wonder if you can give any suggestions? Thank you for helping Junru Junru Li, PhD University of Nottingham Email: ljr03%a%hotmail.com From owner-chemistry@ccl.net Tue May 15 18:08:00 2007 From: "ying xiong xiongying96..yahoo.com.cn" To: CCL Subject: CCL:G: =?gb2312?q?=BB=D8=B8=B4=A3=BA=20CCL:G:=20MP2=20calculation=20stopped=20wi?= =?gb2312?q?thout=20any=20error=20information=20s?= Message-Id: <-34272-070515161613-7157-q8828sMcoFY5j+NykKRZ0Q() server.ccl.net> X-Original-From: ying xiong Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=gb2312 Date: Wed, 16 May 2007 03:16:00 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: ying xiong [xiongying96[a]yahoo.com.cn] I have used Supercomputer to do this calculation. The following is my input: and it contain 660 basis functions in this system. ----------------------------------- %mem=16GB %nproc=8 %chk=r.chk %rwf=a,245mw,b,245mw,c,245mw,d,245mw,e,245mw,f,245mw,g,245mw,h,245mw #P MP2=direct MaxDisk=245000000 6-31G* charge=angstroms Population=MK NoSymm SCF(Conver=6) test -1 1 -------------------------------------- Thanks ! --- "Close, David M. CLOSED!A!mail.etsu.edu" дµÀ: > > Sent to CCL by: "Close, David M." > [CLOSED#%#mail.etsu.edu] > It seems as if you have a storage problem. > Does this error appear in > the beginning of the calculation? To do an MP2 > calculation you need a > great deal of disk storage space. Are you sure > you have enough space > allocated? If not, have you used all the > currently allocated disk space? > Regards, Dave Close > > -----Original Message----- > > From: owner-chemistry]^[ccl.net > [mailto:owner-chemistry]^[ccl.net] > Sent: Monday, May 14, 2007 9:54 PM > To: Close, David M. > Subject: CCL:G: MP2 calculation stopped without > any error information s > > > Sent to CCL by: "Ying Xiong" > [xiongying96*o*yahoo.com.cn] > > Hi, > I am doing MP2 single point energy > calculation with G03. However the > job is always stopped without any error > information as follows: > Could you give me some clue on what's wrong > with it? > Thanks ! > > Ying Xiong > > > -------------------------------------------------------------------- > Leave Link 502 at Mon May 14 20:46:54 2007, > MaxMem= 1073741824 cpu: > 2005.1 > (Enter > /share/cluster/SLES9/ppc64/apps/gaussian/D.02/g03/l801.exe) > ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= > 3.30D+03 IAcc=1 IRadAn= > 1 AccDes= 1.00D-06 > HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= > 1 IDoV=1 > ScaDFX= 1.000000 1.000000 1.000000 > 1.000000 > Largest valence mixing into a core orbital is > 2.27D-04 > Largest core mixing into a valence orbital is > 6.66D-05 > Range of M.O.s used for correlation: 45 > 660 > NBasis= 660 NAE= 181 NBE= 181 NFC= 44 > NFV= 0 > NROrb= 616 NOA= 137 NOB= 137 NVA= 479 > NVB= 479 > Leave Link 801 at Mon May 14 20:46:59 2007, > MaxMem= 1073741824 cpu: > 2.2 > (Enter > /share/cluster/SLES9/ppc64/apps/gaussian/D.02/g03/l906.exe) > FulOut=F Deriv=F AODrv=F NAtomX= 80 > MMem= 23 MDisk= 137 > MDiskD= 1 > W3Min= 45936100 MinDsk= 35648767 > NBas6D= 700 > NBas2D= 246460 NTT= 245350 > LW2= 2000000 > MDV= 1073211049 MDiskM= 21254 > NBas2p= 110518 > Fully direct method using O(OVN) memory. > IMap= 1 2 3 4 5 6 7 8 9 10 > 11 12 13 14 15 16 > 17 18 19 20 > IMap= 21 22 23 24 25 26 27 28 29 30 > 31 32 33 34 35 36 > 37 38 39 40 > IMap= 41 42 43 44 45 46 47 48 49 50 > 51 52 53 54 55 56 > 57 58 59 60 > IMap= 61 62 63 64 65 66 67 68 69 70 > 71 72 73 74 75 76 > 77 78 79 80 > IMap= 81 82 83 84 85 86 87 88 89 90 > 91 92 93 94 95 96 > 97 98 99 100 > IMap= 101 102 103 104 105 106 107 108 109 110 > 111 112 113 114 115 116 > 117 118 119 120 > IMap= 121 122 123 124 125 126 127 128 129 130 > 131 132 133 134 135 136 > 137 > JobTyp=1 Pass 1: I= 1 to 22 NPSUse= 1 > ParTrn=F ParDer=F > DoDerP=F.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt > > > -= This is automatically added to each message > by the mailing script =- > To recover the email address of the author of > the message, please change > the strange characters on the top line to the ]*[ > sign. You can also > look up the X-Original-From: line in the mail > header. > > E-mail to subscribers: CHEMISTRY]*[ccl.net or > use:> > E-mail to administrators: > CHEMISTRY-REQUEST]*[ccl.net or use> > Before posting, check wait time at: > http://www.ccl.net> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig > (login: ccl, Password: search) > > If your mail bounces from CCL with 5.7.1 error, > check:> > RTFI: > http://www.ccl.net/chemistry/aboutccl/instructions/> > > > ___________________________________________________________ ÇÀ×¢ÑÅ»¢Ãâ·ÑÓÊÏä3.5GÈÝÁ¿£¬20M¸½¼þ£¡ http://cn.mail.yahoo.com From owner-chemistry@ccl.net Tue May 15 18:53:01 2007 From: "Alexandr Isayev alex|*|ccmsi.us" To: CCL Subject: CCL:G: =?gb2312?Q?Re:_CCL:G:_=BB=D8=B8=B4=A3=BA_CCL:G:_MP2_calculation_stopped_without_any?= =?gb2312?Q?_error_information_s?= Message-Id: <-34273-070515185035-12826-9blRTthdKrhL5CmIgEtDLQ|,|server.ccl.net> X-Original-From: Alexandr Isayev Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=gb2312 Date: Tue, 15 May 2007 17:50:01 -0500 MIME-Version: 1.0 Sent to CCL by: Alexandr Isayev [alex!A!ccmsi.us] Dear Ying: yxxycc> %rwf=a,245mw,b,245mw,c,245mw,d,245mw,e,245mw,f,245mw,g,245mw,h,245mw yxxycc> #P MP2=direct MaxDisk=245000000 6-31G* On most modern platform there is no need to chop your scratch file. Please try something like: %rwf=big_fat_scratch.rwf #P .... MaxDisk=50gb ... Also check if there is enough space of this particular filesystem. > %nproc=8 Please also note, depending on the platform your MP2 job may scales poorly. Try to run it also on fewer CPUs. And make quick benchmarks. Hope this will help, Alexandr Tuesday, May 15, 2007, 2:16:00 PM, you wrote: yxxycc> Sent to CCL by: ying xiong [xiongying96[a]yahoo.com.cn] yxxycc> I have used Supercomputer to do this calculation. yxxycc> The following is my input: and it contain 660 yxxycc> basis functions in this system. yxxycc> ----------------------------------- yxxycc> %mem=16GB yxxycc> %nproc=8 yxxycc> %chk=r.chk yxxycc> %rwf=a,245mw,b,245mw,c,245mw,d,245mw,e,245mw,f,245mw,g,245mw,h,245mw yxxycc> #P MP2=direct MaxDisk=245000000 6-31G* yxxycc> charge=angstroms Population=MK NoSymm yxxycc> SCF(Conver=6) yxxycc> test yxxycc> -1 1 yxxycc> -------------------------------------- yxxycc> Thanks ! yxxycc> --- "Close, David M. CLOSED!A!mail.etsu.edu" yxxycc> дµÀ: >> >> Sent to CCL by: "Close, David M." >> [CLOSED#%#mail.etsu.edu] >> It seems as if you have a storage problem. >> Does this error appear in >> the beginning of the calculation? To do an MP2 >> calculation you need a >> great deal of disk storage space. Are you sure >> you have enough space >> allocated? If not, have you used all the >> currently allocated disk space? >> Regards, Dave Close >> >> -----Original Message----- >> > From: owner-chemistry]^[ccl.net >> [mailto:owner-chemistry]^[ccl.net] >> Sent: Monday, May 14, 2007 9:54 PM >> To: Close, David M. >> Subject: CCL:G: MP2 calculation stopped without >> any error information s >> >> >> Sent to CCL by: "Ying Xiong" >> [xiongying96*o*yahoo.com.cn] >> >> Hi, >> I am doing MP2 single point energy >> calculation with G03. However the >> job is always stopped without any error >> information as follows: >> Could you give me some clue on what's wrong >> with it? >> Thanks ! >> >> Ying Xiong >> >> >> yxxycc> -------------------------------------------------------------------- >> Leave Link 502 at Mon May 14 20:46:54 2007, >> MaxMem= 1073741824 cpu: >> 2005.1 >> (Enter >> yxxycc> /share/cluster/SLES9/ppc64/apps/gaussian/D.02/g03/l801.exe) >> ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= >> 3.30D+03 IAcc=1 IRadAn= >> 1 AccDes= 1.00D-06 >> HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= >> 1 IDoV=1 >> ScaDFX= 1.000000 1.000000 1.000000 >> 1.000000 >> Largest valence mixing into a core orbital is >> 2.27D-04 >> Largest core mixing into a valence orbital is >> 6.66D-05 >> Range of M.O.s used for correlation: 45 >> 660 >> NBasis= 660 NAE= 181 NBE= 181 NFC= 44 >> NFV= 0 >> NROrb= 616 NOA= 137 NOB= 137 NVA= 479 >> NVB= 479 >> Leave Link 801 at Mon May 14 20:46:59 2007, >> MaxMem= 1073741824 cpu: >> 2.2 >> (Enter >> yxxycc> /share/cluster/SLES9/ppc64/apps/gaussian/D.02/g03/l906.exe) >> FulOut=F Deriv=F AODrv=F NAtomX= 80 >> MMem= 23 MDisk= 137 >> MDiskD= 1 >> W3Min= 45936100 MinDsk= 35648767 >> NBas6D= 700 >> NBas2D= 246460 NTT= 245350 >> LW2= 2000000 >> MDV= 1073211049 MDiskM= 21254 >> NBas2p= 110518 >> Fully direct method using O(OVN) memory. >> IMap= 1 2 3 4 5 6 7 8 9 10 >> 11 12 13 14 15 16 >> 17 18 19 20 >> IMap= 21 22 23 24 25 26 27 28 29 30 >> 31 32 33 34 35 36 >> 37 38 39 40 >> IMap= 41 42 43 44 45 46 47 48 49 50 >> 51 52 53 54 55 56 >> 57 58 59 60 >> IMap= 61 62 63 64 65 66 67 68 69 70 >> 71 72 73 74 75 76 >> 77 78 79 80 >> IMap= 81 82 83 84 85 86 87 88 89 90 >> 91 92 93 94 95 96 >> 97 98 99 100 >> IMap= 101 102 103 104 105 106 107 108 109 110 >> 111 112 113 114 115 116 >> 117 118 119 120 >> IMap= 121 122 123 124 125 126 127 128 129 130 >> 131 132 133 134 135 136 >> 137 >> JobTyp=1 Pass 1: I= 1 to 22 NPSUse= 1 >> ParTrn=F ParDer=F >> yxxycc> DoDerP=F.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt >> >> >> -= This is automatically added to each message >> by the mailing script =- >> To recover the email address of the author of >> the message, please change >> the strange characters on the top line to the =-= >> sign. You can also >> look up the X-Original-From: line in the mail >> header. >> >> E-mail to subscribers: CHEMISTRY=-=ccl.net or >> use:> >> E-mail to administrators: >> CHEMISTRY-REQUEST=-=ccl.net or use> >> Before posting, check wait time at: >> http://www.ccl.net> Conferences: >> yxxycc> http://server.ccl.net/chemistry/announcements/conferences/ >> >> Search Messages: http://www.ccl.net/htdig >> (login: ccl, Password: search) >> >> If your mail bounces from CCL with 5.7.1 error, >> check:> >> RTFI: >> yxxycc> http://www.ccl.net/chemistry/aboutccl/instructions/> >> >> >> yxxycc> ___________________________________________________________ yxxycc> ÇÀ×¢ÑÅ»¢Ãâ·ÑÓÊÏä3.5GÈÝÁ¿£¬20M¸½¼þ£¡ yxxycc> http://cn.mail.yahoo.com yxxyccyxxyccyxxyccyxxyccyxxyccyxxyccyxxyccyxxyccyxxyccyxxyccyxxyccyxxyccyxxycc> Conferences: yxxycc> http://server.ccl.net/chemistry/announcements/conferences/ yxxyccyxxyccyxxyccyxxyccyxxycc------------------------------------------------------- Alexandr Isayev, Graduate Research Assistant, and System Administrator %x% Computational Center for Molecular Structure and Interactions (CCMSI), Jackson State University, Jackson, MS USA Tel: +(601) 979-1134 e-mail: alex(at)ccmsi.us Web: http://www.ccmsi.us --------------------------------------------------------