From chemistry-request@ccl.net Wed Aug 11 00:11:18 2004 Received: from smtp2.Stanford.EDU (smtp2.Stanford.EDU [171.67.16.125]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7B5BHHC007633 for ; Wed, 11 Aug 2004 00:11:17 -0500 Received: from cardinal3.Stanford.EDU (cardinal3.Stanford.EDU [171.64.15.251]) by smtp2.Stanford.EDU (8.12.11/8.12.11) with ESMTP id i7B5J616002797 for ; Tue, 10 Aug 2004 22:19:06 -0700 Date: Tue, 10 Aug 2004 22:19:06 -0700 (PDT) From: "S.I.Gorelsky" To: chemistry[at]ccl.net Subject: CCL:How to create a MO-scheme? In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net The MO diagrams can be created easily using the AOMis-CDA program. Please check the AOMix manual (available at http://www.sg-chem.net) for details. With regards, S.G. On Tue, 10 Aug 2004, Eva Berssen wrote: > > Hello everyone! > > IB4m investigating some transitional metal complexes with Gaussian 98 and > nbo 5.0. > Could someone help me with the MO-Diagramms? IB4m not sure wich keys fo the > population analysis I have to take and where the right coefficients are to > be able to create a MO-Diagram. > > Thank you for your help! > > Grettings > Eva Berssen > > eva.berssen[at]mail.uni-oldenburg.de > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY[at]ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST[at]ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow[at]nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > ---------------------------------------------------------------- Dr S.I. Gorelsky, Department of Chemistry, Stanford University Box 155, 333 Campus Drive, Stanford, CA 94305-5080 USA Phone: (650) 723-0041. Fax: (650) 723-0553. ---------------------------------------------------------------- From chemistry-request@ccl.net Tue Aug 10 16:52:22 2004 Received: from www.eyesopen.com (eyesopen.com [208.41.78.163]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7ALqL6P021528 for ; Tue, 10 Aug 2004 16:52:21 -0500 Received: from eyesopen.com (208-41-78-162.client.dsl.net [208.41.78.162]) (authenticated) by www.eyesopen.com (8.11.6/8.11.6) with ESMTP id i7ALZs705332 for ; Tue, 10 Aug 2004 15:35:54 -0600 Message-ID: <4119456A.90108{at}eyesopen.com> Date: Tue, 10 Aug 2004 16:00:10 -0600 From: George Vacek Organization: OpenEye Scientific Software User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.0.2) Gecko/20030208 Netscape/7.02 X-Accept-Language: en-us, en MIME-Version: 1.0 To: CHEMISTRY{at}ccl.net Subject: SMACK 1.0 - molecular database query converter and optimizer Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.8 required=7.5 tests=MY_DSL autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net OpenEye Scientific Software, Inc. is delighted to announce the release of SMACK 1.0, an efficient converter and optimizer of molecular database queries. "SMACK is an important component of Vertex's Cheminformatics infrastructure," stated Patrick Walters, Ph.D., Principal Investigator, of Vertex Pharmaceuticals. "SMACK has been used to convert tens of thousands of queries over the past few years. We have been consistently impressed by the program's performance and the support provided by the OpenEye staff." SMACK quickly converts substructure and reaction queries expressed in MDL file formats to Daylight's SMARTS strings. "While SMACK could have pedagogical value to anyone who wants to improve their SMARTS writing ability," says Roger Sayle, VP of Software Development at OpenEye, "the software is most useful for companies with a DayCart or Merlin database system, particularly those that wish to allow chemists using ISIS/Draw or ChemDraw to query the system." SMACK also automatically optimizes SMARTS queries for pattern-matching performance both in terms of average search times and maximum search times, which is more important for interactive searches. Typical transformations simplify logical semantics, remove redundant atom and bond expressions, and reorder factors for faster matching against medicinal and organic chemistry databases. "The optimizations are completely independent of the language used and apply equally well to compiling source code as they do to simplifying substructure queries in chemoinformatics," says Dr. Sayle, who is also a contributor to the GNU project's GCC compiler. OpenEye Scientific Software was founded in 1997 to develop large-scale modeling applications and toolkits. Primarily geared towards drug discovery and design, areas of application include structure generation, docking, shape comparison, charge and electrostatics, chemical informatics and visualization. The software is designed for scientific rigor, as well as speed, scalability and platform independence. OpenEye makes most of its technology available as toolkits - programming libraries suitable for custom development. OpenEye software typically is distributable across multiple processors with PVM, supports 64-bit processing, and runs on Linux, Windows and Mac, as well as HP/Compaq, IBM, SGI and SUN flavors of UNIX. For further information, please visit www.eyesopen.com or contact business{at}eyesopen.com. Regards, George Vacek VP, Business Development OpenEye Scientific Software From chemistry-request@ccl.net Tue Aug 10 18:21:44 2004 Received: from mailx.u-picardie.fr (oban.u-picardie.fr [193.49.184.8]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7ANLh6P027290 for ; Tue, 10 Aug 2004 18:21:43 -0500 Received: from localhost (localhost [127.0.0.1]) by mailx.u-picardie.fr (Postfix) with ESMTP id C262B98ACB; Wed, 11 Aug 2004 01:29:31 +0200 (CEST) Received: from mailx.u-picardie.fr ([127.0.0.1]) by localhost (oban [127.0.0.1]) (amavisd-new, port 10024) with LMTP id 02625-02-3; Wed, 11 Aug 2004 01:29:28 +0200 (CEST) Received: by mailx.u-picardie.fr (Postfix, from userid 33) id 4C89498AA6; Wed, 11 Aug 2004 01:29:28 +0200 (CEST) Received: from dhcp-252-212.scripps.edu (dhcp-252-212.scripps.edu [137.131.252.212]) by imp.u-picardie.fr (IMP) with HTTP for ; Wed, 11 Aug 2004 01:29:28 +0200 Message-ID: <1092180568.41195a5832765/at/imp.u-picardie.fr> Date: Wed, 11 Aug 2004 01:29:28 +0200 From: FyD To: Eike Huebner Cc: chemistry/at/ccl.net Subject: Re: CCL:Fe in GAMESS/Gaussian References: <1092155109.4118f6e5208c7/at/imp.u-picardie.fr> <200408110111180292.1F42CC7C/at/willy.chemie.uni-konstanz.de> In-Reply-To: <200408110111180292.1F42CC7C/at/willy.chemie.uni-konstanz.de> MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.2 X-Originating-IP: 137.131.252.212 X-Virus-Scanned: by amavisd-new-20030616-p10 (Debian) at UPJV X-Spam-Status: No, hits=2.5 required=7.5 tests=NO_RDNS2,SMILEY autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Eike, > I'm not sure but maybe you should check the number of d-Orbitals used? (5 or > 6). This can be set in either program by setting the appropriate keyword. I totally agree with you the problem is which keyword ;-) > BTW > you could take a look if the number of basis functions reported in the > out-files is the same. To make sure that the same coefficients are used you > could take the basis set e.g. from the "basis set order form" > (http://www.emsl.pnl.gov/forms/basisform.html) and put them in the > input-files. We did it already, I think they are the same... Regards, Francois > >I compared the results from a very basic iron molecule (i.e. the first one > >I > >could build: FeH3) and I optimized it using Gaussian 98 (6-31G* basis set) > >. > >> From the set of optimized Cart. coord., I then run a SP using Gaussian > >and > >GAMESS (with tight SCF criteria in both soft). The energy reported are > >really > >different i.e. -1263.3566554 and -1262.9297807... > > > >I checked the Gaussian Coef. & exponent and they 'seems' to be the same to > >me. I > >think they come from Rassolov et al. J.Chem.Phys. 109, 1223-1229(1998). > > > >Do you see why I observed such energy diff. with the 2 soft ? > >Organic molecules gave exactly the same energy values with the two soft > >and the > >6-31G* basis set... From chemistry-request@ccl.net Wed Aug 11 01:01:12 2004 Received: from wn1.sci.kun.nl (wn1.sci.kun.nl [131.174.8.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7B61BHC010821 for ; Wed, 11 Aug 2004 01:01:11 -0500 Received: from ac12.sci.kun.nl [131.174.179.19] (helo=ac12.sci.kun.nl) by wn1.sci.kun.nl (8.12.10/3.71) with ESMTP id i7B690Zm008269; Wed, 11 Aug 2004 08:09:00 +0200 (MEST) From: "E.L. Willighagen" Reply-To: egonw)at(sci.kun.nl To: George Vacek Subject: Re: CCL:SMACK 1.0 - molecular database query converter and optimizer Date: Wed, 11 Aug 2004 08:08:56 +0200 User-Agent: KMail/1.6.2 Cc: CHEMISTRY)at(ccl.net References: <4119456A.90108)at(eyesopen.com> In-Reply-To: <4119456A.90108)at(eyesopen.com> MIME-Version: 1.0 Content-Disposition: inline Content-Type: Text/Plain; charset="iso-8859-1" Message-Id: <200408110808.59567.egonw)at(sci.kun.nl> X-Spam-Status: No, hits=1.0 required=7.5 tests=IMPRONONCABLE_2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i7B61CHC010825 -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 On Wednesday 11 August 2004 00:00, George Vacek wrote: > SMACK quickly converts substructure and reaction queries expressed in > MDL file formats to Daylight's SMARTS strings. > "The optimizations are > completely independent of the language used and apply equally well to > compiling source code as they do to simplifying substructure queries in > chemoinformatics," says Dr. Sayle, who is also a contributor to the GNU > project's GCC compiler. Should the last comment be suggesting that SMACK is open source too? Egon - -- egonw)at(sci.kun.nl PhD on Molecular Representation in Chemometrics Nijmegen University http://www.cac.sci.kun.nl/people/egonw/ GPG: 1024D/D6336BA6 "Again a chemist did something useful with a computer" -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.0.7 (SunOS) iD8DBQFBGbf4d9R8I9Yza6YRAv19AKC3hhmLVwj2I3jrDBLI7jgNjRZk2gCgvcg5 mrzQ8n2WPweYs0Ep5UWpJNs= =yBGY -----END PGP SIGNATURE----- From chemistry-request@ccl.net Wed Aug 11 09:41:05 2004 Received: from casbah.it.northwestern.edu (casbah.it.northwestern.edu [129.105.16.52]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7BEf5JH008663 for ; Wed, 11 Aug 2004 09:41:05 -0500 Received: (from mailnull@localhost) by casbah.it.northwestern.edu (8.12.10/8.12.10) id i7BEmsL5010147 for ; Wed, 11 Aug 2004 09:48:54 -0500 (CDT) Received: from [129.105.205.171] (chief.chem-eng.northwestern.edu [129.105.205.171]) by casbah.it.northwestern.edu via smap (V2.0) id xma010034; Wed, 11 Aug 04 09:48:51 -0500 Subject: G03 optimization failure From: Jim Pfaendtner To: chemistry:at:ccl.net Content-Type: text/plain Message-Id: <1092235731.8871.1.camel:at:chief.chem-eng.northwestern.edu> Mime-Version: 1.0 X-Mailer: Ximian Evolution 1.4.6 (1.4.6-2) Date: Wed, 11 Aug 2004 09:48:51 -0500 Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi, I'm trying a simple geometry optimization in G03 , it is a C4 hydrocarbon with a carbonyl group and peroxy radical. I'm using ub3lyp/6-31g* The thing runs for awhile and then I get this error message: Linear equations converged to 1.310D-10 1.310D-09 after 10 iterations. Search did not lower the energy significantly. No lower point found -- try reversing direction. Search did not lower the energy significantly. No lower point found -- switch to scaled steepest descent. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.000 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.025 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.050 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.075 failed. Search did not lower the energy significantly. No lower point found -- switch to steepest descent. Search did not lower the energy significantly. No lower point found -- run aborted. I have tried with and without SCF(qc) but that didn't help. Do I need to change my tolerances? I also tried to first optimize using HF and a smaller basis set to get a guess for the geometry. Thanks! From chemistry-request@ccl.net Wed Aug 11 08:29:01 2004 Received: from smtpgw.sud-chemieinc.com (smtpgw.sud-chemieinc.com [208.23.162.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7BDT0JH005045 for ; Wed, 11 Aug 2004 08:29:00 -0500 Received: from localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id F242B47F39; Wed, 11 Aug 2004 09:35:29 -0400 (EDT) Received: from smtpgw.sud-chemieinc.com ([127.0.0.1]) by localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 29613-07; Wed, 11 Aug 2004 09:35:24 -0400 (EDT) Received: from srvkyec1.americas.sc-world.com (srvkyec1.americas.sc-world.com [10.16.100.11]) by smtpgw.sud-chemieinc.com (Postfix) with ESMTP id 2D26F47F1F; Wed, 11 Aug 2004 09:35:24 -0400 (EDT) Received: from srvkyem1.americas.sc-world.com ([10.16.100.68]) by srvkyec1.americas.sc-world.com with Microsoft SMTPSVC(5.0.2195.6713); Wed, 11 Aug 2004 09:35:23 -0400 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-MimeOLE: Produced By Microsoft Exchange V6.0.6556.0 Subject: RE: Fe in GAMESS/Gaussian Date: Wed, 11 Aug 2004 09:35:23 -0400 Message-ID: <9DD56492790889439F731F5BD6DACA0007D78955$at$srvkyem1.americas.sc-world.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Fe in GAMESS/Gaussian Thread-Index: AcR/acE/iAkgbq+uTUG3qkgMvEae8QAPTdcw From: "Shobe, David" To: "FyD" , "Eike Huebner" Cc: X-OriginalArrivalTime: 11 Aug 2004 13:35:23.0975 (UTC) FILETIME=[0E066570:01C47FA8] X-Spam-Status: No, hits=2.5 required=7.5 tests=NO_RDNS2,SMILEY autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i7BDT1JH005049 In Gaussian, the relevant keywords are 5d, 6d, 7f, and 10f. These keywords are discussed in the Gaussian manual but NOT with the other keywords. Instead, they are before the keywords section, along with information on basis sets. In Gamess use the ISPHER keyword in the $CONTRL group. --David Shobe, Ph.D., M.L.S. S|d-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request$at$ccl.net]On Behalf Of FyD Sent: Tuesday, August 10, 2004 7:29 PM To: Eike Huebner Cc: chemistry$at$ccl.net Subject: CCL:Fe in GAMESS/Gaussian Dear Eike, > I'm not sure but maybe you should check the number of d-Orbitals used? (5 or > 6). This can be set in either program by setting the appropriate keyword. I totally agree with you the problem is which keyword ;-) > BTW > you could take a look if the number of basis functions reported in the > out-files is the same. To make sure that the same coefficients are used you > could take the basis set e.g. from the "basis set order form" > (http://www.emsl.pnl.gov/forms/basisform.html) and put them in the > input-files. We did it already, I think they are the same... Regards, Francois > >I compared the results from a very basic iron molecule (i.e. the first one > >I > >could build: FeH3) and I optimized it using Gaussian 98 (6-31G* basis set) > >. > >> From the set of optimized Cart. coord., I then run a SP using Gaussian > >and > >GAMESS (with tight SCF criteria in both soft). The energy reported are > >really > >different i.e. -1263.3566554 and -1262.9297807... > > > >I checked the Gaussian Coef. & exponent and they 'seems' to be the same to > >me. I > >think they come from Rassolov et al. J.Chem.Phys. 109, 1223-1229(1998). > > > >Do you see why I observed such energy diff. with the 2 soft ? > >Organic molecules gave exactly the same energy values with the two soft > >and the > >6-31G* basis set... -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY$at$ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST$at$ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jlabanow$at$nd.edu (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Wed Aug 11 08:20:50 2004 Received: from smtpgw.sud-chemieinc.com (smtpgw.sud-chemieinc.com [208.23.162.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7BDKnJH004750 for ; Wed, 11 Aug 2004 08:20:49 -0500 Received: from localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id C5F9147F1F; Wed, 11 Aug 2004 09:27:18 -0400 (EDT) Received: from smtpgw.sud-chemieinc.com ([127.0.0.1]) by localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 28443-01; Wed, 11 Aug 2004 09:27:12 -0400 (EDT) Received: from srvkyec1.americas.sc-world.com (srvkyec1.americas.sc-world.com [10.16.100.11]) by smtpgw.sud-chemieinc.com (Postfix) with ESMTP id 9DE1C47F39; Wed, 11 Aug 2004 09:27:12 -0400 (EDT) Received: from srvkyem1.americas.sc-world.com ([10.16.100.68]) by srvkyec1.americas.sc-world.com with Microsoft SMTPSVC(5.0.2195.6713); Wed, 11 Aug 2004 09:27:12 -0400 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-MimeOLE: Produced By Microsoft Exchange V6.0.6556.0 Subject: RE: Fe in GAMESS/Gaussian Date: Wed, 11 Aug 2004 09:27:11 -0400 Message-ID: <9DD56492790889439F731F5BD6DACA0007D78954$at$srvkyem1.americas.sc-world.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Fe in GAMESS/Gaussian Thread-Index: AcR/KJgvnK2c6oDaR2aZ7y1Xdo7OYQAfVSLw From: "Shobe, David" To: "FyD" , X-OriginalArrivalTime: 11 Aug 2004 13:27:12.0447 (UTC) FILETIME=[E90D2CF0:01C47FA6] X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i7BDKoJH004754 Perhaps these are different electronic states of FeH3? Two things to check: 1. Are the molecular geometries also significantly different? If they are, that's also a sign that different electronic states have been calculated. (Note that if they are not significantly different, this test is inconclusive!) 2. Are the wave functions stable? In Gaussian use the keywords "stable geom=check guess=read" to find out. I don't know the keyword for Gamess. --David Shobe, Ph.D., M.L.S. S|d-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request$at$ccl.net]On Behalf Of FyD Sent: Tuesday, August 10, 2004 12:25 PM To: chemistry$at$ccl.net Subject: CCL:Fe in GAMESS/Gaussian Dear All, I compared the results from a very basic iron molecule (i.e. the first one I could build: FeH3) and I optimized it using Gaussian 98 (6-31G* basis set) . > From the set of optimized Cart. coord., I then run a SP using Gaussian and GAMESS (with tight SCF criteria in both soft). The energy reported are really different i.e. -1263.3566554 and -1262.9297807... I checked the Gaussian Coef. & exponent and they 'seems' to be the same to me. I think they come from Rassolov et al. J.Chem.Phys. 109, 1223-1229(1998). Do you see why I observed such energy diff. with the 2 soft ? Organic molecules gave exactly the same energy values with the two soft and the 6-31G* basis set... Thanks, regards, Francois -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY$at$ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST$at$ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jlabanow$at$nd.edu (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Wed Aug 11 03:24:59 2004 Received: from lgsx14.lg.ehu.es (lgsx14.lg.ehu.es [158.227.2.29]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7B8OwHC020822 for ; Wed, 11 Aug 2004 03:24:58 -0500 Received: from lgsx14.lg.ehu.es (localhost [127.0.0.1]) by lgsx14.lg.ehu.es (8.12.10/8.12.10) with ESMTP id i7B8WjaC015425 for ; Wed, 11 Aug 2004 10:32:45 +0200 (MEST) Received: from Teiresias.sq.ehu.es (sqpq13.sq.ehu.es [158.227.161.13]) by lgsx14.lg.ehu.es (8.12.10/8.12.10) with ESMTP id i7B8Weug015169; Wed, 11 Aug 2004 10:32:45 +0200 (MEST) From: Txema Organization: EHU To: chemistry^at^ccl.net Subject: Re: CCL:Fe in GAMESS/Gaussian Date: Wed, 11 Aug 2004 10:32:34 +0200 User-Agent: KMail/1.5.4 References: <1092155109.4118f6e5208c7^at^imp.u-picardie.fr> In-Reply-To: <1092155109.4118f6e5208c7^at^imp.u-picardie.fr> Cc: fyd^at^u-picardie.fr MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Content-Disposition: inline Message-Id: <200408111032.34876.pobmelat^at^sq.ehu.es> X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Francois, You may have done this ... but check wether the LUMO orbital has higher energy than the HOMO or not. It happens many times with transition metals, either in gaussian or Gamess, that the LUMO has lower energy than the HOMO. If it's the case You have to reorganize the orbitlas , using guess=alter in gaussian, or $GUESS NORDER=1 . . . . in gamess. Another thing, are you using HF or DFT? Tuesday 10 August 2004 18:25-eam, FyDk idatzi zuen: > Dear All, > > I compared the results from a very basic iron molecule (i.e. the first one > I could build: FeH3) and I optimized it using Gaussian 98 (6-31G* basis > set) . > > > From the set of optimized Cart. coord., I then run a SP using Gaussian > > and > > GAMESS (with tight SCF criteria in both soft). The energy reported are > really different i.e. -1263.3566554 and -1262.9297807... > > I checked the Gaussian Coef. & exponent and they 'seems' to be the same to > me. I think they come from Rassolov et al. J.Chem.Phys. 109, > 1223-1229(1998). > > > Do you see why I observed such energy diff. with the 2 soft ? > Organic molecules gave exactly the same energy values with the two soft and > the 6-31G* basis set... > > Thanks, regards, Francois > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: > line and send your message to: CHEMISTRY^at^ccl.net > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST^at^ccl.net HOME Page: http://www.ccl.net | Jobs Page: > http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow^at^nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Wed Aug 11 12:02:41 2004 Received: from smtpgw.sud-chemieinc.com (smtpgw.sud-chemieinc.com [208.23.162.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7BH2cJH017488 for ; Wed, 11 Aug 2004 12:02:39 -0500 Received: from localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id D3D1A47EA6; Wed, 11 Aug 2004 13:09:06 -0400 (EDT) Received: from smtpgw.sud-chemieinc.com ([127.0.0.1]) by localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 05182-06; Wed, 11 Aug 2004 13:08:59 -0400 (EDT) Received: from srvkyec1.americas.sc-world.com (srvkyec1.americas.sc-world.com [10.16.100.11]) by smtpgw.sud-chemieinc.com (Postfix) with ESMTP id 7D21547F1F; Wed, 11 Aug 2004 13:08:59 -0400 (EDT) Received: from srvkyem1.americas.sc-world.com ([10.16.100.68]) by srvkyec1.americas.sc-world.com with Microsoft SMTPSVC(5.0.2195.6713); Wed, 11 Aug 2004 13:08:59 -0400 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-MimeOLE: Produced By Microsoft Exchange V6.0.6556.0 Subject: RE: G03 optimization failure Date: Wed, 11 Aug 2004 13:08:58 -0400 Message-ID: <9DD56492790889439F731F5BD6DACA0007D78957=at=srvkyem1.americas.sc-world.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: G03 optimization failure Thread-Index: AcR/v49ZuEMYJHPoRQ2Ie4sU8os6TQABJT4A From: "Shobe, David" To: "Jim Pfaendtner" , X-OriginalArrivalTime: 11 Aug 2004 17:08:59.0221 (UTC) FILETIME=[E481C050:01C47FC5] X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i7BH2fJH017494 Jim, Some suggestions: 1. Check the final geometry of the optimization in your favorite viewer. Perhaps something unexpected has happened, such as the molecule breaking up into two fragments. 2. If the geometry is OK try using "geom=check opt=calcfc". This will fix any problems related to the Hessian (2nd derivative matrix). 3. If your radical has symmetry, try breaking the symmetry (usually this can be done by changing a torsion angle by 5-10 degrees) and reoptimizing. Hope this helps, --David Shobe, Ph.D., M.L.S. S|d-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request=at=ccl.net]On Behalf Of Jim Pfaendtner Sent: Wednesday, August 11, 2004 10:49 AM To: chemistry=at=ccl.net Subject: CCL:G03 optimization failure Hi, I'm trying a simple geometry optimization in G03 , it is a C4 hydrocarbon with a carbonyl group and peroxy radical. I'm using ub3lyp/6-31g* The thing runs for awhile and then I get this error message: Linear equations converged to 1.310D-10 1.310D-09 after 10 iterations. Search did not lower the energy significantly. No lower point found -- try reversing direction. Search did not lower the energy significantly. No lower point found -- switch to scaled steepest descent. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.000 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.025 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.050 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.075 failed. Search did not lower the energy significantly. No lower point found -- switch to steepest descent. Search did not lower the energy significantly. No lower point found -- run aborted. I have tried with and without SCF(qc) but that didn't help. Do I need to change my tolerances? I also tried to first optimize using HF and a smaller basis set to get a guess for the geometry. Thanks! -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY=at=ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST=at=ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jlabanow=at=nd.edu (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+