From chemistry-request@ccl.net Thu Jun 23 21:02:15 2005 Received: from web32611.mail.mud.yahoo.com (web32611.mail.mud.yahoo.com [68.142.207.238]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j5O1288F011745 for >ccl.net>; Thu, 23 Jun 2005 21:02:08 -0400 Received: (qmail 60738 invoked by uid 60001); 24 Jun 2005 00:02:07 -0000 DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com.br; h=Message-ID:Received:Date:From:Subject:To:MIME-Version:Content-Type:Content-Transfer-Encoding; b=JRGKQs+A6c4pg8IGW6CoDfDt65g1CKO93zkRO7x+HsCMEz1FXgnceUm5l1qE3XIyEXtfG6LnOyj/PvRn7YaocNnTEyyfCd1DEf8uVliwc9hy6j7++KqjV+3LA43veDYpx804nmTW/3Lx3/EEtLki/kNNK27mgUeWoLfJc3PDKmA= ; Message-ID: <20050624000207.60736.qmail<>web32611.mail.mud.yahoo.com> Received: from [200.217.88.199] by web32611.mail.mud.yahoo.com via HTTP; Thu, 23 Jun 2005 21:02:07 ART Date: Thu, 23 Jun 2005 21:02:07 -0300 (ART) From: rodrigo souza >yahoo.com.br> Subject: PEDRA: too many spheres; increase Omega To: chemistry<>ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Spam-Status: No, score=1.9 required=5.0 tests=DNS_FROM_RFC_ABUSE, FROM_ENDS_IN_NUMS,RCVD_IN_NJABL_PROXY autolearn=no version=3.0.3 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Hello all, > > I am trying to optimize some systems in water using Gaussian 98. However, the > job stops and gives this error message. Could anybody help me with this? > My input is; > > #p b3lyp/6-31++G** scrf=(iefpcm,solvent=water,read) opt > > Error was; > > PEDRA: too many spheres; increase Omega > Error termination via Lnk1e in /usr/local/bin/g98_a09_vega/g98/l502.exe. > Job cpu time: 0 days 3 hours 35 minutes 59.1 seconds. > File lengths (MBytes): RWF= 191 Int= 0 D2E= 0 Chk= 4 Scr= 1 > > > Thank in advance > > Rodrigo Souza > Instituto de Qummica > Universidade Federal do Rio de Janeiro > _______________________________________________________ Yahoo! Acesso Gratis - Internet rapida e gratis. Instale o discador agora! http://br.acesso.yahoo.com/ From chemistry-request@ccl.net Thu Jun 23 18:58:13 2005 Received: from web31606.mail.mud.yahoo.com (web31606.mail.mud.yahoo.com [68.142.198.152]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j5NMw9n9005659 for ; Thu, 23 Jun 2005 18:58:09 -0400 Received: (qmail 81057 invoked by uid 60001); 23 Jun 2005 21:58:07 -0000 DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; h=Message-ID:Received:Date:From:Reply-To:Subject:To:In-Reply-To:MIME-Version:Content-Type:Content-Transfer-Encoding; b=CYj8+o/M0vJsOG948r36lJdG8S2msJS3JJX7QrvYPLqigKdUn8UnAjBHlwnfrQhgZFyq6qzT8xNPU1u5jufapPFd+wkfcIksw4h+eheitET5mddxYVqDpDOS1x7k7bPcae/JDes3hmdkBBtWjQ8OyYYDAVzj+TLs478U61oFbTE= ; Message-ID: <20050623215807.81051.qmail=at=web31606.mail.mud.yahoo.com> Received: from [65.118.108.194] by web31606.mail.mud.yahoo.com via HTTP; Thu, 23 Jun 2005 14:58:07 PDT Date: Thu, 23 Jun 2005 14:58:07 -0700 (PDT) From: Gustavo Mercier Reply-To: gamercier=at=yahoo.com Subject: Re: CCL:Plot NBO-orbitals To: chemistry=at=ccl.net In-Reply-To: <6.1.2.0.0.20050623163141.019f2e30=at=mailsrv2.uni-oldenburg.de> MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-1796789442-1119563887=:79524" Content-Transfer-Encoding: 8bit X-Spam-Status: No, score=3.1 required=5.0 tests=DNS_FROM_RFC_ABUSE, FORGED_YAHOO_RCVD,HTML_20_30,HTML_MESSAGE autolearn=no version=3.0.3 X-Spam-Level: *** X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net --0-1796789442-1119563887=:79524 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit HI! You can try gopenmol. I've not tried to plot NBO's with gaussian, but using pcgamess gopenmol has been more successful than molekel or molden. Bye! Gustavo gamercier=at=yahoo.com Torsten Bruhn wrote: Hello, is there a way to plot NBO orbitals calculated by the NBO module in Gaussian 03? I use gen as keyword for the basisset and so Molekel did not work, is it possible to plot the NBO-Orbitals with molden? Greets -- Dipl.-Chem. Torsten Bruhn Carl von Ossietzky University Oldenburg Institute for Pure and Applied Chemistry P.O. Box 2503 D-26111 Oldenburg Germany Tel: +49(0)441-7983676 Fax: +49(0)441-7983329 E-mail: torsten.bruhn=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 is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ --0-1796789442-1119563887=:79524 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
HI!
 
You can try gopenmol. I've not tried to plot NBO's with gaussian, but using pcgamess gopenmol has been more successful than molekel or molden.
 
Bye!
Gustavo
gamercier=at=yahoo.com

Torsten Bruhn <torsten.bruhn=at=mail.uni-oldenburg.de> wrote:
Hello,

is there a way to plot NBO orbitals calculated by the NBO module in
Gaussian 03? I use gen as keyword for the basisset and so Molekel did not
work, is it possible to plot the NBO-Orbitals with molden?

Greets
--
Dipl.-Chem. Torsten Bruhn

Carl von Ossietzky University Oldenburg
Institute for Pure and Applied Chemistry
P.O. Box 2503
D-26111 Oldenburg
Germany

Tel: +49(0)441-7983676 Fax: +49(0)441-7983329
E-mail: torsten.bruhn=at=mail.uni-oldenburg.de



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--0-1796789442-1119563887=:79524-- From chemistry-request@ccl.net Fri Jun 24 07:28:33 2005 Received: from FRESNO.NET.UNIOVI.ES (fresno.net.uniovi.es [156.35.11.2]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5OBSSx0032579 for ; Fri, 24 Jun 2005 07:28:28 -0400 Received: from CONVERSION-DAEMON.fresno.net.uniovi.es by fresno.net.uniovi.es (PMDF V6.2-X27 #30969) id <01LPU7L1NDZK003HO0.-at-.fresno.net.uniovi.es> for chemistry.-at-.ccl.net; Fri, 24 Jun 2005 12:12:16 +0200 (MET) Received: from webuniovi.innova.uniovi.es (webuniovi.innova.uniovi.es [156.35.33.99]) by fresno.net.uniovi.es (PMDF V6.2-X27 #30969) with ESMTP id <01LPU7L1BBT00043ZN.-at-.fresno.net.uniovi.es> for chemistry.-at-.ccl.net; Fri, 24 Jun 2005 12:12:15 +0200 (MET) Received: from localhost ([127.0.0.1] helo=priv120.usc.es) by webuniovi.innova.uniovi.es with esmtp (Exim 3.36 #1 (Debian)) id 1DllA1-00068F-00 for ; Fri, 24 Jun 2005 12:11:45 +0200 Date: Fri, 24 Jun 2005 12:07:03 +0200 From: =?UNKNOWN?Q?Rub=E9n?= Meana =?UNKNOWN?Q?Pa=F1eda?= Subject: Rerun with SCF=IntRep.??? X-Sender: rubenmp.-at-.correo.uniovi.es To: chemistry.-at-.ccl.net Reply-to: rubenmp.-at-.correo.uniovi.es Message-id: MIME-version: 1.0 X-Mailer: Mailreader.com v2.3.36 (2005-03-14) Content-type: text/plain; charset=iso8859-1 Content-transfer-encoding: 8BIT X-Originating-Host: priv120.usc.es [193.144.74.118]; Fri, 24 Jun 2005 10:11:45 GMT X-Browser: Mozilla/5.0 (Windows; U; Windows NT 5.1; es-ES; rv:1.7.6) Gecko/20050321 Firefox/1.0.2, JavaScript: On X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Hi All! I am running a HFS/aug-cc-pVDZ calculation (with G03) in a system with symmetry (symmetry=veryloose) and have had problems in getting the SCF to converge. I have tried using SCF=QC, but it failed to converge during the optimisation and I got the following output : Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-8.965817694343D+02 DE= 0.00D+00 ILin= 2 X=4.580D-01 Y=-8.967948943562D+02 DE=-2.13D-01 Density matrix breaks symmetry, PCut= 1.80D-03 Rerun with SCF=IntRep. Error termination via Lnk1e in /opt/cesga//g03/l508.exe at Thu Jun 23 13:59:06 2005. Has anyone any ideas on what is happening and how to overcome this problem? Thanks in advance, Rubin Meana Paqeda PhD Student =================================================================== EASY and FREE access to your email anywhere: http://Mailreader.com/ Powered by Debian: http://www.debian.org =================================================================== From chemistry-request@ccl.net Fri Jun 24 11:51:18 2005 Received: from web31505.mail.mud.yahoo.com (web31505.mail.mud.yahoo.com [68.142.198.134]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j5OFpBlC023334 for ; Fri, 24 Jun 2005 11:51:12 -0400 Received: (qmail 3452 invoked by uid 60001); 24 Jun 2005 15:51:10 -0000 DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; h=Message-ID:Received:Date:From:Subject:To:In-Reply-To:MIME-Version:Content-Type:Content-Transfer-Encoding; b=PYa5lyayjLwVZcFKPUsbtKvVauRqQ7zDjAP0+cVflI0UOYC3LMZUL699/dLck1UUX1dYhkUelBic6Uj/uzLoQeayoaILxkFjtRAM+sXmNdgaCNm4BFr88QafTqK3gJMYYpAjuUNoKOllka52yI1CPtBl1LG2bS2gvSiddR8AJ4w= ; Message-ID: <20050624155110.3450.qmail*&*web31505.mail.mud.yahoo.com> Received: from [165.106.23.135] by web31505.mail.mud.yahoo.com via HTTP; Fri, 24 Jun 2005 08:51:10 PDT Date: Fri, 24 Jun 2005 08:51:10 -0700 (PDT) From: Vincent Xianlong Wang Subject: Re: CCL:accuracy of relative energies with DFT To: chemistry*&*ccl.net In-Reply-To: <8869461531dc7a91b36ed2fd54ae68bb*&*few.vu.nl> MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Spam-Status: No, score=2.5 required=5.0 tests=DNS_FROM_RFC_ABUSE, FORGED_YAHOO_RCVD autolearn=no version=3.0.3 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net --- Marcel Swart wrote: > Hi Silviu, > > as you can see in my Mol.Phys. 102 (2004) p. 2467 > paper, PBE gives an > accuracy of 11.8 kcal/mol for the atomization > energies of the G2/97 set, > when used with a TZP basis set; > note also that there are other GGA functionals that > perform much better. > > For the atomization energies, you test the absolute > value of the energy, > while for the energies of the different isomers, you > compare the > relative > energy; I would expect the error in the atomization > energy to be much > larger > than that in the relative energy of isomers; the > latter is probably > smaller > than the 1.0 kcal/mol you mentioned. Hi Dr. Swart, is this error just your guess or you have some evidence, either theoretical or experimental? Thanks. Vincent > NB. > Please let me know if you have trouble locating the > paper, > and I will send you an off-print. > > On Jun 22, 2005, at 11:30 PM, Silviu Zilberman > wrote: > > > Hi, > > > > I have been studying transition metal complexes > with DFT (PBE > > xc-functional). I think that a typical accuracy of > PBE is around 10 > > kcal/mol. > > > > I was wondering, when comparing very similar > isomers, should I expect > > higher accuracy in the relative total energies. I > have seen papers > > reporting differences of ~1 kcal/mol, but is it > reliable? > > > > Thanks, SIlviu. > > > dr. Marcel Swart > > Theoretische Chemie > Vrije Universiteit Amsterdam > Faculteit der Exacte Wetenschappen > > De Boelelaan 1083 > 1081 HV Amsterdam > The Netherlands > > Tel +31-(0)20-5987619 > Fax +31-(0)20-5987629 > E-mail m.swart*&*few.vu.nl > Web http://www.few.vu.nl/~swart > > > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com