From chemistry-request@server.ccl.net Mon Dec 16 13:15:50 2002 Received: from copland.udel.edu ([128.175.13.92]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBGIFoi10954 for ; Mon, 16 Dec 2002 13:15:50 -0500 Received: from [128.175.138.90] ([128.175.138.90]) by copland.udel.edu (8.12.6/8.12.6) with ESMTP id gBGIFYBU024609 for ; Mon, 16 Dec 2002 13:15:44 -0500 (EST) Message-Id: <200212161815.gBGIFYBU024609@copland.udel.edu> X-Mailer: Microsoft Outlook Express Macintosh Edition - 4.5 (0410) Date: Mon, 16 Dec 2002 13:12:43 -0500 Subject: g98/cosmo (solvent=water) optimization of the anion From: "Olga Dmitrenko" To: chemistry@ccl.net Mime-version: 1.0 X-Priority: 3 Content-type: multipart/alternative; boundary="MS_Mac_OE_3122889163_580038_MIME_Part" > THIS MESSAGE IS IN MIME FORMAT. Since your mail reader does not understand this format, some or all of this message may not be legible. --MS_Mac_OE_3122889163_580038_MIME_Part Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit Hi, I am trying to optimize 1,2-dihydroxybenzoic acid carboxylate anion in water at the b3lyp/6-31+g(d,p) level of theory using COSMO model for solvent. When solvent was =THF, the optimization was complete without any troubles. Unfortunately, the use of water makes optimization oscillating and Maximum force is never less 0.016, but Maximum displacement and RMS are zeros. - I did increase: TSNUM=250 - I've used opt=gdiis and Iop(1/8=2) One of my latest control cards looked like: #b3lyp/6-31+g(d,p) scrf=(cosmo,read,solvent=water) scf=tight scf(maxcy c=400) # IOp(1/8=2) OPT=(readFC,GDIIS) geom=check guess=read Thus, I have two questions here: 1) Can anybody recommend me some other options within COSMO model (I do not want to change the solvent model since a series of calculations is already done) to force finally the almost optimized anion optimization to converge. 2) Several times I've got at the end of output " Too many tesserae. Increase the MxTs." How I can increase the MxTs and what is it? Any comments will be highly appreciated. Thanks in advance, Olga ******************************************* * Dr. Olga Dmitrenko * * Department of Chemistry and Biochemistry * * University of Delaware, Newark * * Delaware 19716, USA * ******************************************* --MS_Mac_OE_3122889163_580038_MIME_Part Content-type: text/html; charset="US-ASCII" Content-transfer-encoding: quoted-printable g98/cosmo (solvent=3Dwater) optimization of the anion Hi, I am trying to optimize 1,2-dihydroxybenzoic acid carboxylate anion in wate= r at the b3lyp/6-31+g(d,p) level of theory using COSMO model for solvent. When solvent was =3DTHF, the optimization was complete without any troubles. Unfortunately, the use of water makes optimization oscillating an= d Maximum force is never less 0.016, but Maximum displacement and RMS are zeros. - I did increase: TSNUM=3D250 - I've used opt=3Dgdiis and Iop(1/8=3D2) One of my latest control cards looked like: #b3lyp/6-31+g(d,p) scrf=3D(cosmo,read,solvent=3Dwater) scf=3Dtight scf(maxc= y c=3D400) # IOp(1/8=3D2) OPT=3D(readFC,GDIIS) geom=3Dcheck guess=3Dread Thus, I have two questions here: 1) Can anybody recommend me some other options within COSMO model (I do not= want to change the solvent model since a series of calculations is already done)= to force finally the almost optimized anion optimization to converge. 2) Several times I've got at the end of output " Too many tesserae. Increase the MxTs." How I can increase the MxTs and what is it? Any comments will be highly appreciated. Thanks in advance, Olga ******************************************* * Dr. Olga Dmitrenko = &nbs= p; &n= bsp; * * Department of Chemistry and Biochemistry *<= BR> * University of Delaware, Newark = &nbs= p; * * Delaware 19716, USA = ; &nb= sp; &= nbsp; * ******************************************* --MS_Mac_OE_3122889163_580038_MIME_Part-- From chemistry-request@server.ccl.net Mon Dec 16 18:09:32 2002 Received: from ks.uiuc.edu ([130.126.120.73]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBGN9Wi15184 for ; Mon, 16 Dec 2002 18:09:32 -0500 Received: from uiuc.edu (dhcp27.ks.uiuc.edu [130.126.120.227]) by ks.uiuc.edu (8.11.2/8.11.2) with ESMTP id gBGN9WV20124 for ; Mon, 16 Dec 2002 17:09:32 -0600 (CST) Date: Mon, 16 Dec 2002 17:09:26 -0600 Mime-Version: 1.0 (Apple Message framework v548) Content-Type: text/plain; charset=US-ASCII; format=flowed Subject: BioCoRE Release: New Features From: Robert Brunner To: chemistry@ccl.net Content-Transfer-Encoding: 7bit Message-Id: <6C53F334-114B-11D7-A6FA-0030654E438A@uiuc.edu> X-Mailer: Apple Mail (2.548) Urbana, Illinois - The Theoretical Biophysics Group at the University of Illinois is proud to announce the latest updates to the BioCoRE web-based collaborative research environment. Significant new features have been added, as well as many minor improvements and features suggested by our users. In addition, this release marks the first time that source code for the server is available. The BioCoRE server is available free of charge at http://www.ks.uiuc.edu/Research/biocore/localServer. BioCoRE is a collaborative work environment for biomedical research, research management, and training. A resource-centered platform, BioCoRE offers scientists, working together or alone, a seamless interface to a broad range of local and remote technologies such as discipline-specific and general tools, and visualization solutions. In creating unprecedented proximity to colleagues' expertise and knowledge, BioCoRE empowers scientists everywhere, establishing equal access to research and training opportunities. To harness and streamline collaborative capabilities across temporal and physical boundaries in research and training, BioCoRE builds on the transparent use of and communication between technological resources (hardware and software) and databases. BioCoRE features powerful yet easy-to-use tools, among them co-authoring papers and other documents, running applications on supercomputers, sharing molecular visualization over the Internet, notifying project team members of recent project changes by email, chatting, keeping a lab book, and many others. BioCoRE Features: * Supercomputer Job Management: BioCoRE allows you to submit computational jobs to your supercomputer account at NCSA, PSC, and to other supercomputers using Globus via a web-based interface. After submitting jobs through BioCoRE, you may check back to see whether they have run, and view the output of the jobs as they run. * Shared Molecular Visualization: Using the popular visual molecular dynamics program VMD (with support for the recently released version 1.8), BioCoRE users can share interesting views of molecules with collaborators around the world. * Molecular Dynamics Simulation Config File Generator: BioCoRE includes a web-based graphical form that researchers can use to create input files for NAMD, a molecular dynamics simulation program that recently won the Gordon Bell award for high performance in parallel computing. * Notebook: Researchers have access to online notebooks for archiving communication, keeping journals, and capturing output of computer programs. In addition, researchers can share lists of relevant websites with their collaborators. * Shared filesystem: Scientists have access to a web-based shared filesystem that can be used to store important research files including documents being prepared for publication, PDF files, and more. * Secure Instant Messaging: Via the BioCoRE "Control Panel" researchers can discuss their work in a secure environment. The Control Panel is also used to notify researchers of other important events, such as when new views are published from VMD, entries are added to the Notebook, and collaborators log in and out. * and more! In addition to accessing the above features at the online BioCoRE server in the Theoretical Biophysics Group, researchers can download and install their own BioCoRE server (available both in binary and source code form), for improved responsiveness and customizability. For additional information, or to obtain a BioCoRE account, please visit the BioCoRE website at http://www.ks.uiuc.edu/Research/biocore/. BioCoRE development is supported by the NIH National Center for Research Resources. The authors request that any published work which utilizes BioCoRE includes a reference to the BioCoRE webpage and/or the following reference: BioCoRE: A collaboratory for structural biology. Milind Bhandarkar, Gila Budescu, William F. Humphrey, Jesus A. Izaguirre, Sergei Izrailev, Laxmikant V. Kale, Dorina Kosztin, Ferenc Molnar, James C. Phillips, and Klaus Schulten. In Agostino G. Bruzzone, Adelinde Uchrmacher, and Ernest H. Page, editors, Proceedings of the SCS International Conference on Web-Based Modeling and Simulation, pages 242-251, San Francisco, California, 1999. The Theoretical Biophysics group encourages BioCoRE users to be closely involved in the development process through reporting bugs, contributing fixes, periodical surveys and via other means. Questions or comments may be directed to biocore@ks.uiuc.edu. We are eager to hear from you, and thank you for using our software! From chemistry-request@server.ccl.net Mon Dec 16 19:38:00 2002 Received: from marcy.nas.nasa.gov ([129.99.113.17]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBH0c0i16230 for ; Mon, 16 Dec 2002 19:38:00 -0500 Received: from localhost (ioana@localhost) by marcy.nas.nasa.gov (8.11.6+Sun/8.11.6/NAS 8.11.6-5n) with ESMTP id gBH0c0O19613 for ; Mon, 16 Dec 2002 16:38:00 -0800 (PST) Date: Mon, 16 Dec 2002 16:38:00 -0800 (PST) From: Ioana Cozmuta To: chemistry@ccl.net Subject: question about solvation Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I have a very basic question on which I would like to have an answer from someone experienced who has a clear understanding. I've looked it up in various books but I have two sets of experimental data for oxygen and water vapor permeabilities, respectively. The oxygen permeabilities are expressed in cm^3*mm/m^2*day*atm while the water vapor in g*mm/m^2*day. If I use the definition of permeability as being the product between the solubility and the diffusion coefficient of the gas in a medium then I get that for oxygen the solubility is expressed in cm^3/m^3*atm while for water vapor it is expressed in g/m^3. By definition the solubility is the limit, when pressure goes to zero, of the ratio of the gas concentration versus its partial pressure (Henry's law). Thus it should be expressed in volume_of_gas(STP)/volume_of_matrix*partial pressure. Is there usually a difference that is accounted for in experiments that I am not aware of and explains the different units for solubility? Also what is the conceptual difference between Henry's constant and solubility? I am sorry if this question is trivial but it bothers me since a while and I would like to have an expert chemist answer on this (my background is not chemistry). Thank you in advance, Ioana **************************************************************************** * Ioana Cozmuta * * * NASA-AMES Research Center * "Gravitation can not be held responsible* * Mail Stop 230-3 * for people falling in love" * * Moffet Field,CA 94035 * * * phone: (650) 604-0993 * Albert Einstein* * fax: (650) 604-0350 * (1879-1955) * **************************************************************************** From chemistry-request@server.ccl.net Sun Dec 15 22:24:42 2002 Received: from marcy.nas.nasa.gov ([129.99.113.17]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBG3Ofi14140 for ; Sun, 15 Dec 2002 22:24:41 -0500 Received: from localhost (ioana@localhost) by marcy.nas.nasa.gov (8.11.6+Sun/8.11.6/NAS 8.11.6-5n) with ESMTP id gBG3OTJ26771 for ; Sun, 15 Dec 2002 19:24:33 -0800 (PST) Date: Sun, 15 Dec 2002 19:24:29 -0800 (PST) From: Ioana Cozmuta To: chemistry@ccl.net Subject: question about solvation Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I have a very basic question on which I would like to have an answer from someone experienced who has a clear understanding. I've looked it up in various books but I have two sets of experimental data for oxygen and water vapor permeabilities, respectively. The oxygen permeabilities are expressed in cm^3*mm/m^2*day*atm while the water vapor in g*mm/m^2*day. If I use the definition of permeability as being the product between the solubility and the diffusion coefficient of the gas in a medium then I get that for oxygen the solubility is expressed in cm^3/m^3*atm while for water vapor it is expressed in g/m^3. By definition the solubility is the limit, when pressure goes to zero, of the ratio of the gas concentration versus its partial pressure (Henry's law). Thus it should be expressed in volume_of_gas(STP)/volume_of_matrix*partial pressure. Is there usually a difference that is accounted for in experiments that I am not aware of and explains the different units for solubility? Also what is the conceptual difference between Henry's constant and solubility? I am sorry if this question is trivial but it bothers me since a while and I would like to have an expert chemist answer on this (my background is not chemistry). Thank you in advance, Ioana **************************************************************************** * Ioana Cozmuta * * * NASA-AMES Research Center * "Gravitation can not be held responsible* * Mail Stop 230-3 * for people falling in love" * * Moffet Field,CA 94035 * * * phone: (650) 604-0993 * Albert Einstein* * fax: (650) 604-0350 * (1879-1955) * **************************************************************************** From chemistry-request@server.ccl.net Tue Dec 17 05:31:50 2002 Received: from cytosin.uni-konstanz.de ([134.34.240.6]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBHAVoi05885 for ; Tue, 17 Dec 2002 05:31:50 -0500 Received: from comm01.rz.uni-konstanz.de (comm01.rz.uni-konstanz.de [134.34.165.4]) by cytosin.uni-konstanz.de (Postfix) with ESMTP id 97CE2E31E5 for ; Tue, 17 Dec 2002 11:30:49 +0100 (MET) Received: from webct10 (webct10.chemie.uni-konstanz.de [134.34.110.160]) by lh-iplanet.rz.uni-konstanz.de (iPlanet Messaging Server 5.1 HotFix 1.5 (built Sep 23 2002)) with ESMTP id <0H790001DEL1SQ@lh-iplanet.rz.uni-konstanz.de> for chemistry@ccl.net; Tue, 17 Dec 2002 11:31:49 +0100 (MET) Date: Tue, 17 Dec 2002 11:32:19 +0100 From: pop14848 Subject: calculated IR frequencies To: chemistry@ccl.net Reply-To: eike.huebner@uni-konstanz.de Message-id: <200212171132190004.8A96B794@mailhub.uni-konstanz.de> MIME-version: 1.0 X-Mailer: Calypso Version 3.30.00.00 (1) Content-type: text/plain; charset=ISO-8859-1 Content-transfer-encoding: 7BIT Hi, can someone point me to a paper discussing calculated IR frequencies vs. experimental frequencies? I am not intersted in differences between DFT and HF/MP2 calculations but the general reasons of the overestimated IR-frequencies due to harmonic fundamentals instead of anharmonicity aswell as too short bond-length (in HF calcilations) etc. In fact a paper not only disussion a mediate factor of about 0.9 but also discussing the difference of this factor from calculated frequence to frequence in one molecule would be perfekt (like 0.90 for one one normal mode, 0.93 for the next) Thanks in advance Eike Huebner From chemistry-request@server.ccl.net Tue Dec 17 03:51:16 2002 Received: from jubilantbiosys.com ([202.144.86.69]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBH8pCi23723 for ; Tue, 17 Dec 2002 03:51:13 -0500 Received: from parthiban ( [192.168.1.34] (may be forged)) (authenticated) by jubilantbiosys.com (8.11.6/8.11.6) with ESMTP id gBH8rT931137 for ; Tue, 17 Dec 2002 14:23:29 +0530 Message-ID: <017801c2a5a9$0de40aa0$2201a8c0@parthiban> From: "Parthiban Srinivasan" To: Subject: Conversion of .mol file to .mm3 file Date: Tue, 17 Dec 2002 14:18:16 +0530 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0175_01C2A5D7.2488EC20" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2919.6600 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6600 This is a multi-part message in MIME format. ------=_NextPart_000_0175_01C2A5D7.2488EC20 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Colleagues What is the best way to convert the .mol file to .mm3 format (to be used = in Tinker software). When I used the Babel i found some error in terms of defining the atom = types.=20 For example, for the molecule __ C---C=3D=3DN | C \ C---O || O I converted the .mol file into .mm2 using Babel. I got the following = output. Atom type 3.18330 -21.46250 0.00000 2( 1) 3.83290 -21.08750 0.00000 4( 2) 3.17920 -22.21250 0.00000 2( 3) 3.82500 -22.58750 0.00000 3( 4) 4.48120 -20.70980 0.00000 10( 5) 4.54580 -22.39170 0.00000 7( 6) 3.82080 -23.33750 0.00000 7( 7) Atom Type Definitions in MM3 1 CSP3 alkane 2 CSP2 alkene 3 CSP2 Carbonyl 6 O in OH 7 O in Carbonyl 4 CSP Alkyne 10 NSP As one would expect the two caron atoms (atom 1 and 3) to be of the type = 1 (CSP3 Alkane), the BABEL defines it as atom type 2 (CSP2 alkene).=20 Am I missing something in the above or is there any better way of = converting the .mol file to .mm3 file. I would appreciate your help. Thanks. S Parthiban=20 Jubilant biosys ------=_NextPart_000_0175_01C2A5D7.2488EC20 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear Colleagues
What is the best way = to convert=20 the .mol file to .mm3 format (to be used in Tinker software).
When I = used the=20 Babel i found some error in terms of defining the atom types.
For = example,=20 for the molecule

&nbs= p; =20 __

=20 C---C=3D=3DN
&nb= sp;=20 |

&nbs= p; =20 \

&nbs= p; =20 C---O

&nbs= p; ||

&nbs= p; =20 O

I converted the .mol file into .mm2 = using Babel. I=20 got the following output.

&nbs= p; = ; =20 Atom type

3.18330 -21.46250  =20 0.00000    2( 1)
3.83290 = -21.08750  =20 0.00000    4( 2)
3.17920 = -22.21250  =20 0.00000    2( 3)
3.82500 = -22.58750  =20 0.00000    3( 4)
4.48120 = -20.70980  =20 0.00000   10( 5)
4.54580 -22.39170  =20 0.00000    7( 6)
3.82080 = -23.33750  =20 0.00000    7( 7)

Atom Type Definitions in = MM3

1        CSP3=20 alkane
2        CSP2=20 alkene
3        CSP2=20 Carbonyl
6        O in=20 OH
7        O in=20 Carbonyl
4        CSP=20 Alkyne
10      NSP

As one would expect the two caron atoms = (atom 1 and=20 3) to be of the type 1 (CSP3 Alkane), the BABEL defines it as atom type = 2 (CSP2=20 alkene).
Am I missing something in the above or is there any better = way of=20 converting the .mol file to .mm3 file.

I would appreciate your help. = Thanks.

S Parthiban
Jubilant=20 biosys

------=_NextPart_000_0175_01C2A5D7.2488EC20-- From chemistry-request@server.ccl.net Tue Dec 17 03:47:27 2002 Received: from kdmail2.netcologne.de ([194.8.194.104]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBH8lRi23629 for ; Tue, 17 Dec 2002 03:47:27 -0500 Received: from cosmologic.de (xdsl-213-168-111-4.netcologne.de [213.168.111.4]) by kdmail2.netcologne.de (Mirapoint Messaging Server MOS 2.9.3.5) with ESMTP id ABU08078 (AUTH klamt@cosmologic.de); Tue, 17 Dec 2002 09:47:10 +0100 (CET) Message-ID: <3DFEE48A.2EF0D94A@cosmologic.de> Date: Tue, 17 Dec 2002 09:47:06 +0100 From: "Dr. Andreas Klamt" Organization: COSMOlogic GmbH&CoKG X-Mailer: Mozilla 4.7 [de] (WinNT; I) X-Accept-Language: en,pdf MIME-Version: 1.0 To: Ioana Cozmuta CC: chemistry@ccl.net Subject: Re: CCL:question about solvation References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Ioana, the difference just arises from the fact that water also has a well defined liquid phase. The notation using g/m^3 for solubility of water implies using liquid water as reference. By using the vapor pressure of water (as a function of temperature) you know the vapor phase which is in equilibrium with the liquid phase. Then you can convert it into a vapor density and treat it similar to oxygen. Andreas Ioana Cozmuta schrieb: > > Hi, > > I have a very basic question on which I would like to > have an answer from someone experienced who has a clear understanding. > I've looked it up in various books but > > I have two sets of experimental data for oxygen and water vapor > permeabilities, respectively. The oxygen permeabilities are expressed in > cm^3*mm/m^2*day*atm while the water vapor in g*mm/m^2*day. If I use the > definition of permeability as being the product between the solubility and > the diffusion coefficient of the gas in a medium then I get that for > oxygen the solubility is expressed in cm^3/m^3*atm while for water vapor > it is expressed in g/m^3. > By definition the solubility is the limit, when pressure goes to zero, of > the ratio of the gas concentration versus its partial pressure (Henry's > law). Thus it should be expressed in > volume_of_gas(STP)/volume_of_matrix*partial pressure. > > Is there usually a difference that is accounted for in experiments that I > am not aware of and explains the different units for solubility? > Also what is the conceptual difference between Henry's constant and > solubility? > > I am sorry if this question is trivial but it bothers me since a while and > I would like to have an expert chemist answer on this (my background is > not chemistry). > > Thank you in advance, > Ioana > > **************************************************************************** > * Ioana Cozmuta * * > * NASA-AMES Research Center * "Gravitation can not be held responsible* > * Mail Stop 230-3 * for people falling in love" * > * Moffet Field,CA 94035 * * > * phone: (650) 604-0993 * Albert Einstein* > * fax: (650) 604-0350 * (1879-1955) * > **************************************************************************** > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net -- -------------------------------------------------------------------------------- Dr. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: 49-2171-73168-1 Fax: ...-9 e-mail: andreas.klamt@cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -------------------------------------------------------------------------------- From chemistry-request@server.ccl.net Tue Dec 17 06:13:06 2002 Received: from cuces.unisi.it ([193.205.4.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBHBD5i07194 for ; Tue, 17 Dec 2002 06:13:05 -0500 Received: from CONVERSION-DAEMON.unisi.it by unisi.it (PMDF V6.1-1 #30546) id <01KQ4XNVP5V4002K7M@unisi.it> for chemistry@ccl.net; Tue, 17 Dec 2002 11:20:18 +0100 (MET) Received: from unisi.it (ccmaol10.chim.unisi.it [172.16.29.96]) by unisi.it (PMDF V6.1-1 #30546) with ESMTPA id <01KQ4XNUDUU6002LJ6@unisi.it> for chemistry@ccl.net; Tue, 17 Dec 2002 11:20:18 +0100 (MET) Date: Tue, 17 Dec 2002 11:15:46 +0100 From: "Nicolas Ferre'" Subject: G98: memory fault Sender: ferre@unisi.it To: chemistry@ccl.net Cc: Annapaola Message-id: <3DFEF952.EAA49471@unisi.it> Organization: Universita` di Siena MIME-version: 1.0 X-Mailer: Mozilla 4.78iC-CCK-MCD [en_US] (X11; U; AIX 5.1) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT X-Accept-Language: en Hi ccl, I try to perform a CASSCF(12,11) frequency calculation using a very large amount of memory (%MEM=37000MB) but when the CAS calculation starts, while integrals are kept in core, it fails with: First order MCSCF. Prepare for Direct CPMCSCF GetSCM: Allocation for REFSC failed: Core=4597204656 Need=411151178 GauSpace=4597204656 MaxMem=554696704 Avail=554696704. Error termination via Lnk1e in /cineca/prod/g98a11/g98/l510.exe. What looks strange is that MaxMem is set to 554696704 words, that is about 4.5 Gb, while the %MEM set it to a much larger value. What happened ? Is there an upper limit to the memory usable with g98A11 ? Thanks for any help. -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Nicolas FERRE' (PhD) phone/fax : +39-0577-234278 Dipartimento di Chimica Universita` di Siena mailto:ferre@unisi.it via Aldo Moro 53100 SIENA (Italia) http://ccmaol1.chim.unisi.it/ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From chemistry-request@server.ccl.net Tue Dec 17 08:25:28 2002 Received: from mail.shcnc.ac.cn ([202.127.16.28]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBHDPRi10036 for ; Tue, 17 Dec 2002 08:25:28 -0500 Received: from pc26 ([202.127.19.207]) by mail.shcnc.ac.cn (8.12.1/8.12.1) with SMTP id gBI4OkFe008798 for ; Tue, 17 Dec 2002 20:24:47 -0800 (PST) Message-ID: <000801c2a5d0$28f7bc20$cf137fca@pc26> Reply-To: "Rongjian Sa" From: "Rongjian Sa" To: Subject: how to get BSSE of systems with ECP basis sets Date: Tue, 17 Dec 2002 21:28:15 +0800 Organization: Shanghai Institute Materia Medica MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0005_01C2A613.35E51430" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1106 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 This is a multi-part message in MIME format. ------=_NextPart_000_0005_01C2A613.35E51430 Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: base64 RGVhciBldmVyeW9uZToNCg0KSSB3YW50IHRvIGNvbnNpZGVyIHRoZSBCU1NFIG9mIGNhdGlvbiBi ZW56ZW5lIHN5c3RlbXMuIEFuZCBJIGhhdmUgcHV0IEVDUCBiYXNpcyBzZXRzIGZvciBtZXRhbCBj YXRpb25zLiBUaHVzIEkgY2FuIG5vdCB1c2UgdGhlIG1hc3NhZ2Uga2V5d29yZHMgaW4gR2F1c3Np YW45OCBwcm9ncmFtLiBTbyBJIHdhbmRlciBpZiB5b3UgY2FuIHRlbGwgbWUgaG93IHRvIHRyZWF0 IHRoaXMgcHJvYmxlbT8gQXJlIHRoZXJlIGFueSB3YXlzIHRvIGdldCBCU1NFIHVzZSBHYXVzc2lh bjk4IHByb2dyYW0/IEkgd291bGQgYXBwcmVjaWF0ZSB5b3VyIGtpbmQgaGVscCENCg0KU2luY2Vy ZWx5IHlvdXJzLA0KUm9uZ2ppYW4gU2E= ------=_NextPart_000_0005_01C2A613.35E51430 Content-Type: text/html; charset="gb2312" Content-Transfer-Encoding: base64 PCFET0NUWVBFIEhUTUwgUFVCTElDICItLy9XM0MvL0RURCBIVE1MIDQuMCBUcmFuc2l0aW9uYWwv L0VOIj4NCjxIVE1MPjxIRUFEPg0KPE1FVEEgaHR0cC1lcXVpdj1Db250ZW50LVR5cGUgY29udGVu dD0idGV4dC9odG1sOyBjaGFyc2V0PWdiMjMxMiI+DQo8TUVUQSBjb250ZW50PSJNU0hUTUwgNi4w MC4yODAwLjExMDYiIG5hbWU9R0VORVJBVE9SPg0KPFNUWUxFPjwvU1RZTEU+DQo8L0hFQUQ+DQo8 Qk9EWSBiZ0NvbG9yPSNmZmZmZmY+DQo8RElWPjxGT05UIGZhY2U9IlRpbWVzIE5ldyBSb21hbiI+ RGVhciBldmVyeW9uZTo8L0ZPTlQ+PC9ESVY+DQo8RElWPjxGT05UIGZhY2U9IlRpbWVzIE5ldyBS b21hbiI+PC9GT05UPiZuYnNwOzwvRElWPg0KPERJVj48Rk9OVCBmYWNlPSJUaW1lcyBOZXcgUm9t YW4iPkkgd2FudCB0byBjb25zaWRlciB0aGUgQlNTRSBvZiBjYXRpb24gYmVuemVuZSANCnN5c3Rl bXMuIEFuZCBJIGhhdmUgcHV0IEVDUCBiYXNpcyBzZXRzIGZvciBtZXRhbCBjYXRpb25zLiZuYnNw O1RodXMgSSBjYW4gbm90IA0KdXNlIHRoZSBtYXNzYWdlIGtleXdvcmRzIGluIEdhdXNzaWFuOTgg cHJvZ3JhbS4gU28gSSB3YW5kZXIgaWYgeW91IGNhbiB0ZWxsIG1lIA0KaG93IHRvIHRyZWF0IHRo aXMgcHJvYmxlbT8gQXJlIHRoZXJlIGFueSB3YXlzIHRvIGdldCBCU1NFIHVzZSBHYXVzc2lhbjk4 IA0KcHJvZ3JhbT8gSSB3b3VsZCBhcHByZWNpYXRlIHlvdXIga2luZCBoZWxwITwvRk9OVD48L0RJ Vj4NCjxESVY+PEZPTlQgZmFjZT0iVGltZXMgTmV3IFJvbWFuIj48L0ZPTlQ+Jm5ic3A7PC9ESVY+ DQo8RElWPjxGT05UIGZhY2U9IlRpbWVzIE5ldyBSb21hbiI+U2luY2VyZWx5IHlvdXJzLDwvRk9O VD48L0RJVj4NCjxESVY+PEZPTlQgZmFjZT0iVGltZXMgTmV3IFJvbWFuIj5Sb25namlhbiBTYTwv Rk9OVD48L0RJVj48L0JPRFk+PC9IVE1MPg0K ------=_NextPart_000_0005_01C2A613.35E51430-- From chemistry-request@server.ccl.net Tue Dec 17 08:43:57 2002 Received: from cuces.unisi.it ([193.205.4.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBHDhui10646 for ; Tue, 17 Dec 2002 08:43:57 -0500 Received: from CONVERSION-DAEMON.unisi.it by unisi.it (PMDF V6.1-1 #30546) id <01KQ54R1AFPC002PIV@unisi.it> for chemistry@ccl.net; Tue, 17 Dec 2002 14:43:09 +0100 (MET) Received: from unisi.it (iris.ctf.unisi.it [172.16.3.79]) by unisi.it (PMDF V6.1-1 #30546) with ESMTPA id <01KQ54QYBPQY002N79@unisi.it>; Tue, 17 Dec 2002 14:42:51 +0100 (MET) Date: Tue, 17 Dec 2002 14:41:20 +0100 From: 4EWDD_apply Subject: Web page of the Fourth European Workshop in Drug Design (4EWDD) Sender: msi@unisi.it To: 4EWDD_apply@unisi.it Message-id: <3DFF2980.854419ED@unisi.it> Organization: University of Siena MIME-version: 1.0 X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) Content-type: multipart/mixed; boundary="Boundary_(ID_RZAZASc8yR+maUagST9oqA)" X-Accept-Language: en This is a multi-part message in MIME format. --Boundary_(ID_RZAZASc8yR+maUagST9oqA) Content-type: multipart/alternative; boundary="Boundary_(ID_vMkx0xeyuOL1sOvrHhC/qw)" --Boundary_(ID_vMkx0xeyuOL1sOvrHhC/qw) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT --Boundary_(ID_vMkx0xeyuOL1sOvrHhC/qw) Content-type: text/html; charset=us-ascii Content-transfer-encoding: 7BIT

--Boundary_(ID_vMkx0xeyuOL1sOvrHhC/qw)-- --Boundary_(ID_RZAZASc8yR+maUagST9oqA) Content-type: text/html; name=avvisoWeb; charset=us-ascii Content-transfer-encoding: 7BIT Content-disposition: inline; filename=avvisoWeb

The University of Siena

is pleased to announce that

the Web page of the

Fourth European Workshop

in Drug Design, 4EWDD,

(Certosa di Pontignano-Siena, Italy,
from May 25 - June 01, 2003)

is now available at

http://www.unisi.it/4EWDD

On behalf of the Local Organizing Committee,
Dr. Fabrizio Manetti
Dipartimento Farmaco Chimico Tecnologico
Università degli Studi di Siena
Via Aldo Moro
I-53100 Siena, Italy
Phone: ++39 0577 234306
Fax: ++39 0577 234333
Email: 4EWDD_apply@unisi.it --Boundary_(ID_RZAZASc8yR+maUagST9oqA)-- From chemistry-request@server.ccl.net Tue Dec 17 21:20:57 2002 Received: from ultra.chem.ucsb.edu ([128.111.114.119]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBI2Kvi25405 for ; Tue, 17 Dec 2002 21:20:57 -0500 Received: from localhost (bushnell@localhost) by ultra.chem.ucsb.edu (8.12.3/8.12.3) with ESMTP id gBI2KZFp013751; Tue, 17 Dec 2002 18:20:35 -0800 (PST) Date: Tue, 17 Dec 2002 18:20:35 -0800 (PST) From: John Bushnell To: Rongjian Sa cc: chemistry@ccl.net Subject: Re: CCL:how to get BSSE of systems with ECP basis sets In-Reply-To: <000801c2a5d0$28f7bc20$cf137fca@pc26> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: by amavisd-milter (http://amavis.org/) Hi, Haven't done this, but I would do a first pass using the 'gfinput' keyword to get the valence basis, then just include those as the basis set for the metal (ghost) atoms (as a "general" basis set). I can't imagine that BSSE would be effected by the core/ECP of the metal anyway, as they shouldn't overlap with your ligands to any significant extent. - John On Tue, 17 Dec 2002, Rongjian Sa wrote: > Dear everyone: > > I want to consider the BSSE of cation benzene systems. And I have put > ECP basis sets for metal cations. Thus I can not use the massage > keywords in Gaussian98 program. So I wander if you can tell me how to > treat this problem? Are there any ways to get BSSE use Gaussian98 > program? I would appreciate your kind help! > > Sincerely yours, > Rongjian Sa