From chemistry-request@server.ccl.net Tue Jun 20 03:53:19 2000 Received: from nenuphar.saclay.cea.fr (nenuphar.saclay.cea.fr [132.166.192.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA29794 for ; Tue, 20 Jun 2000 03:53:19 -0400 Received: from drfmc.ceng.cea.fr (drfmc.ceng.cea.fr [132.168.10.1]) by nenuphar.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.D20+Y2K) with ESMTP id JAA02470 for ; Tue, 20 Jun 2000 09:53:10 +0200 (MET DST) Received: from drfmc.ceng.cea.fr (localhost [127.0.0.1]) by drfmc.ceng.cea.fr (8.9.3/8.8.8) with ESMTP id JAA16194 for ; Tue, 20 Jun 2000 09:53:08 +0200 Message-ID: X-Mailer: XFMail 1.4.4 on Solaris X-Priority: 3 (Normal) Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit MIME-Version: 1.0 Date: Tue, 20 Jun 2000 09:53:09 +0200 (MET DST) From: Valentina Vetere To: chemistry@ccl.net Subject: BSSE/pseudopotential Content-Transfer-Encoding: 8bit Hello, I'm trying to calculate BSSE correction on very heavy metals complexes. The problem arises when I'm using the keyword `massage' in gaussian 98. The program does not want to read pseudopotential. my input is: %Mem=150Mb %CHK=val-BSSE #P PBE1PBE/Gen guess=only SCF=(MaxCycle=300) Pseudo=Read POP=Reg Nosymm Massage z-matrix... distance... ECP basis set **** C 0 6-31g* **** I 0 d 1 1.0 0.266 1.0 **** N 0 6-31g* **** H 0 6-31g** **** ECP pseudo 1 Nuc 0.0 2 Nuc 0.0 3 Nuc 0.0 4 Nuc 0.0 5 Nuc 0.0 6 Nuc 0.0 Any suggestion? thanks valentina ------------------------------------------------------------ Vetere Valentina e-mail:vetere@drfmc.ceng.cea.fr DRFMC/SCIB/RI2M Tel(office):04-76-88-35-78 CEA_Grenoble ------------------------------------------------------------ From chemistry-request@server.ccl.net Tue Jun 20 08:30:29 2000 Received: from nenuphar.saclay.cea.fr (nenuphar.saclay.cea.fr [132.166.192.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA31756 for ; Tue, 20 Jun 2000 08:30:29 -0400 Received: from drfmc.ceng.cea.fr (drfmc.ceng.cea.fr [132.168.10.1]) by nenuphar.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.D20+Y2K) with ESMTP id OAA12053 for ; Tue, 20 Jun 2000 14:30:17 +0200 (MET DST) Received: from drfmc.ceng.cea.fr (localhost [127.0.0.1]) by drfmc.ceng.cea.fr (8.9.3/8.8.8) with ESMTP id OAA02480 for ; Tue, 20 Jun 2000 14:30:14 +0200 Message-ID: X-Mailer: XFMail 1.4.4 on Solaris X-Priority: 3 (Normal) Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit MIME-Version: 1.0 Date: Tue, 20 Jun 2000 14:30:16 +0200 (MET DST) From: Valentina Vetere To: chemistry@ccl.net Subject: Summary:BSSE/Pseudopotential Content-Transfer-Encoding: 8bit I want to thanks the drs. Michal Straka,Marcel Swart and Stefan Konietzny for the help. my question was: > Hello, > I'm trying to calculate BSSE correction on very heavy metals complexes. > The problem arises when I'm using the keyword `massage' in gaussian 98. > The program does not want to read pseudopotential. > > my input is: > > %Mem=150Mb > %CHK=val-BSSE > #P PBE1PBE/Gen guess=only SCF=(MaxCycle=300) > Pseudo=Read POP=Reg Nosymm Massage > > z-matrix... > > distance... > > ECP basis set > **** > C 0 > 6-31g* > **** > I 0 > d 1 1.0 > 0.266 1.0 > **** > N 0 > 6-31g* > **** > H 0 > 6-31g** > **** > > ECP pseudo > > 1 Nuc 0.0 > 2 Nuc 0.0 > 3 Nuc 0.0 > 4 Nuc 0.0 > 5 Nuc 0.0 > 6 Nuc 0.0 > > Any suggestion? Summary of the answer: Marcel Swart and Stefan Konietzny proposed to put ECP Block after the Massage Block Here is an example # mp2/Gen Massage pseudo=read pop(full) bsse calculation 0 1 Molecule spec. usual atoms 0 6-31+G(d) **** Heavy Metal 0 SP 4 1.00 ... **** 5 0 0.0 6 0 0.0 7 0 0.0 8 0 0.0 Heavy Metal 0 HM-ECP 4 78 ecp-spec --> other solution is to use ghost atoms like Michal Straka proposed (and is what I'm now using and is right working!) Example for my system: I3-La-Pyz 1 input: I3-la-ghost 0 1 X Bq 1 1.0 Bq 2 dCN 1 90.0 Bq 3 1.0 2 90.0 1 0.0 Bq 3 dCC 4 90.0 1 180.0 Bq 5 dCH 3 teta 4 180.0 Bq 5 dCH 3 teta 4 60.0 Bq 5 dCH 3 teta 4 -60.0 La 2 dLaN 1 90. 3 180. I 9 R 2 A 1 gamma I 9 R 2 A 1 60.0 I 9 R 2 A 1 -60.0 distance I 0 basis set **** La 0 basis set **** Bq 0 6-31g** **** I 0 pseudo La 0 pseudo 2 input: ghost-pyz 0 1 X N 1 1.0 C 2 dCN 1 90.0 X 3 1.0 2 90.0 1 0.0 C 3 dCC 4 90.0 1 180.0 H 5 dCH 3 teta 4 180.0 H 5 dCH 3 teta 4 60.0 H 5 dCH 3 teta 4 -60.0 Bq1 2 dLaN 1 90. 3 180. Bq2 9 R 2 A 1 gamma Bq2 9 R 2 A 1 60.0 Bq2 9 R 2 A 1 -60.0 distance... 8,9,10 (the number are from z-matrix without X) basis set **** 7 basis set **** H0 6-31g** **** N 0 6-31g** **** C 0 6-31g** **** ------------------------------------------------------------ Vetere Valentina e-mail:vetere@drfmc.ceng.cea.fr DRFMC/SCIB/RI2M Tel(office):04-76-88-35-78 CEA_Grenoble ------------------------------------------------------------ From chemistry-request@server.ccl.net Tue Jun 20 09:41:56 2000 Received: from dalton.quimica.unlp.edu.ar ([163.10.18.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA32096 for ; Tue, 20 Jun 2000 09:41:52 -0400 Received: from bilbo (jubert4.quimica.unlp.edu.ar [163.10.18.18]) by dalton.quimica.unlp.edu.ar (8.10.2/8.10.2) with SMTP id e5KEfUV03173 for ; Tue, 20 Jun 2000 10:41:30 -0400 Message-Id: <3.0.1.32.20000620101623.0069571c@dalton.quimica.unlp.edu.ar> X-Sender: pis_diez@dalton.quimica.unlp.edu.ar X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Tue, 20 Jun 2000 10:16:23 -0300 To: chemistry@ccl.net From: Reinaldo Pis Diez Subject: Compiling g98 under SGI 6.5 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi CCLers, I was trying to compile Gaussian 98, Rev A7, to run on an Origin 2000 under Irix 6.5.5m (according uname -R) and MIPSpro Fortran and C compilers version 7.2.1. The compilation log file has several Error messages like this one >file [m-z]*.F not found. >ar: Error: [m-z]*.o cannot open >a - [m-z]*.o and ends with the following lines >f77 -nocpp -w -i8 -r8 -mips4 -64 -align64 -r10000 -mp -G 0 -O3 ->LNO:blocking=OFF:prefetch=1 -r8const ->OPT:roundoff=3:IEEE_arithmetic=3:IEEE_comparisons=1:liberal_ivdep=T>RUE:Ol imit=0:reorg_common=OFF -o unfchk unfchk.o util.so -mp ->lblas_mp -lfastm >endif The *.exe are generated but when I run a test job, it ends at link 301 stating that IBasis=xxx is unrecognized in AtmBas of course I'm using the most trivial basis sets, 3-21g* or 6-31g*, and main-group elements, thus that error is nonsense. I'd appreciate if someone having similar problems would like to share your experience. Thanks in advance. Regards to all, Reinaldo From chemistry-request@server.ccl.net Tue Jun 20 10:26:23 2000 Received: from server.iq.ufrj.br (server.iq.ufrj.br [146.164.30.26]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA32318 for ; Tue, 20 Jun 2000 10:26:20 -0400 Received: from pxq90 (pxq90.iq.ufrj.br [146.164.6.90]) by server.iq.ufrj.br (8.9.3/8.9.3) with SMTP id LAA08866 for ; Tue, 20 Jun 2000 11:17:09 GMT Message-ID: <000601bfdac1$82a11000$5a06a492@pxq90.iq.ufrj.br> Reply-To: "Pierre Mothe' Esteves" From: "Pierre Mothe' Esteves" To: Subject: RWF files Date: Tue, 20 Jun 2000 11:12:04 -0300 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Hello, I'm trying to calculate a NMR routine with MP2 method in Gaussian 98 for Windows, and I'm having some problems with allocation of large read-write files (.rwf). I discovered that Windows 98 doesn't work with files bigger than 1900 MB. There is in G98w manual's a link 0 commands sumarry %RWF=loc1,size1,loc2,size2,... But I can't allocate more than 9 files of .rwf. Does anyone known who can I solve this problem? Thanks, Daniel Bhering From chemistry-request@server.ccl.net Tue Jun 20 06:56:39 2000 Received: from dire.bris.ac.uk (dire.bris.ac.uk [137.222.10.60]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA31455 for ; Tue, 20 Jun 2000 06:56:39 -0400 Received: from mole.chm.bris.ac.uk by dire.bris.ac.uk with SMTP-PRIV with ESMTP; Tue, 20 Jun 2000 11:56:22 +0100 Received: from chth044.chm.bris.ac.uk (chth044.chm.bris.ac.uk [137.222.40.38]) by mole.chm.bris.ac.uk (8.9.3/8.9.3) with SMTP id LAA03088 for ; Tue, 20 Jun 2000 11:55:36 +0100 From: Adrian Mulholland Sender: Adrian.Mulholland@bristol.ac.uk Reply-To: Adrian.Mulholland@bristol.ac.uk To: chemistry@ccl.net Subject: about AM1 Message-ID: Date: Tue, 20 Jun 2000 11:40:03 +0100 (British Summer Time) Priority: NORMAL X-Mailer: Simeon for Win32 Version 4.1.2 Build (32) X-Authentication: none MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Dear Dr. Song, One possible cause of differences between Gaussian and MOPAC for AM1 calculations is differences in the parameters used. In particular for S containing molecules, I believe Gaussian still uses MNDO parameters for S, while MOPAC uses the better, specific AM1 parameters (Dewar and Yuan, Inorg. Chem. 29, 3881, 1990). This may be apparent >from a warning flag about mixing MNDO and AM1 parameters. Adrian Mulholland yunlong song wrote: > > Dear CCLers, > I find that AM1 method in Gaussian 98 may be different from AM1 in MOPAC,because when I optimize the same molecule > with the two methods, I got different results.AM1 in G98 seems to be much effective ,in that it can overcome a large > energy barrier. I am interested to know which cause this difference.Can it be the implementation method that cause such > results? Can you tell me the difference about the same method in the two soft package? > Any information will be appreciated! > Thank you in advance! > > Dr yunlong song > ------------------- > songyunlong@163.net > ---------------------- Adrian Mulholland School of Chemistry Phone: 0117-928-9097 University of Bristol Fax: 0117-925-1295 Bristol BS8 1TS Adrian.Mulholland@bris.ac.uk From chemistry-request@server.ccl.net Tue Jun 20 16:43:19 2000 Received: from canter-n-siegel.schrodinger.com (canter-n-siegel.schrodinger.com [192.156.98.248]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA01317 for ; Tue, 20 Jun 2000 16:43:18 -0400 Received: (from info@localhost) by canter-n-siegel.schrodinger.com (8.8.5/8.8.5) id NAA01771 for chemistry@ccl.net; Tue, 20 Jun 2000 13:33:38 -0700 From: Schrodinger Info account Message-Id: <200006202033.NAA01771@canter-n-siegel.schrodinger.com> Subject: ANNC: Schrodinger hosts Accurate ADME Property Prediction Seminar To: chemistry@ccl.net Date: Tue, 20 Jun 2000 13:33:37 -0700 (PDT) X-Mailer: ELM [version 2.5 PL0b2] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Schrodinger, Inc. is pleased to announce two seminars describing our state-of-the-art tools for accurate ADME property prediction to be held in Sand Diego and Mountain View on July 25th and 26th. Prediction of absorption, distribution, metabolism, and excretion (ADME) properties, such as logPo/w, logS, Caco-2, and logBB, is becoming increasingly important in the process of selecting drug candidates for binding in a receptor binding pocket. Acidity and basicity can have profound effects upon chemical and physical properties. In the drug discovery process, pKa estimation plays an important role in predicting ADME properties of medicinal compounds. The seminar will illustrate key synergies among Schrodinger's software products. The first-principles based pKa Predictor in Jaguar was developed to provide accurate predictions of pKa while explicitly addressing conformational effects. A new property prediction program, QikProp (developed by Bill Jorgensen, Yale University), has both the speed and the accuracy to efficiently predict values for physically significant descriptors and pharmaceutically relevant properties of neutral organic molecules. Tuesday, July 25, 2000 9:30AM - 3:30 PM SGI - San Diego, CA Wednesday, July 26, 2000 9:30AM - 3:30 PM SGI - Mountain View, CA If you have any questions or comments, or to register, please see our website at http://www.schrodinger.com, or contact Leo Brown (email: leobrown@schrodinger.com, phone at +1 630 752-9047). From chemistry-request@server.ccl.net Tue Jun 20 17:03:51 2000 Received: from nano.chem.nwu.edu (nano.chem.nwu.edu [129.105.14.190]) by server.ccl.net (8.8.7/8.8.7) with SMTP id RAA01480 for ; Tue, 20 Jun 2000 17:03:51 -0400 Received: from nano.chem.nwu.edu ([129.105.14.190]) by nano.chem.nwu.edu (WESMTP 2.2 [Dec 1 1999]) with SMTP id 87543531; Tue, 20 Jun 2000 21:13:07 GMT Date: Tue, 20 Jun 2000 16:13:07 -0500 From: Greg Rechtsteiner Subject: Residual Forces To: CHEMISTRY@ccl.net Message-Id: <4.3.2.7.2.20000620160253.00b10f68@nano.chem.nwu.edu> X-Sender: greg@nano.chem.nwu.edu (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 4.3.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Hello: I have been performing geometry optimizations using Gaussian 94 and 98, and I have the following question(s). An optimization is considered complete when it converges according to the specified convergence criteria, in my case, the default values for G9x are max. component of force 0.00045, rms forces 0.0003, displacement 0.0018 and rms displacement 0.0012. I am interested in what may be learned from the values of the "residual" force components, ie max. component of the force and rms forces that are provided at the final step in the optimization process. For example, I have a structure with residual values of 0.000187 for the max. force component and 0.000051 for the rms force. (Please note that no imaginary frequencies were found from a freq. analysis). Do these values tell me anything about the stability of the structure? That is, do larger values (but still within the convergence criteria) suggest a possible metastable state? Any and all information is welcomed, Thank you, Greg Rechtsteiner