From chemistry-request@server.ccl.net Mon May 5 10:55:28 2003 Received: from web14608.mail.yahoo.com ([216.136.224.88]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h45EtSt14286 for ; Mon, 5 May 2003 10:55:28 -0400 Message-ID: <20030505145528.88888.qmail@web14608.mail.yahoo.com> Received: from [200.201.11.14] by web14608.mail.yahoo.com via HTTP; Mon, 05 May 2003 11:55:28 ART Date: Mon, 5 May 2003 11:55:28 -0300 (ART) From: =?iso-8859-1?q?Rodrigo=20Pontes?= Subject: NBO and optimization To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear All: I have tried to perform a geometry optimization with some interactions deleted using NBO in Gaussian 98. I am using the Fletcher-Powell optimization algorithm. It seems that my molecule is too big, for the job stops with the message: "NVAR OUTSIDE OF VALID RANGE IN LINK 102, NVAR=57" Is there anyway to increase NVAR without recompiling Gaussian (I do not have access to source codes)? If not, is there another option to perform this type of geometry optimization? Thank you. Rodrigo ===== ++++++++++++++++++++++++++++++++++++++++ Rodrigo Meneghetti Pontes Dep. de Quimica - Universidade Estadual de Maringa Av. Colombo, 5790, 87020-900, Maringa - PR, Brazil Phone: +55 (44)-261-4337 E-mail adress: pontes_uem@yahoo.com.br ++++++++++++++++++++++++++++++++++++++++ _______________________________________________________________________ Yahoo! Mail O melhor e-mail gratuito da internet: 6MB de espaço, antivírus, acesso POP3, filtro contra spam. http://br.mail.yahoo.com/ From chemistry-request@server.ccl.net Mon May 5 09:46:05 2003 Received: from celebris04.cetem.gov.br ([200.20.105.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h45Dk5t12732 for ; Mon, 5 May 2003 09:46:05 -0400 Received: by correio.cetem.gov.br with Internet Mail Service (5.5.2653.19) id ; Mon, 5 May 2003 10:54:03 -0300 Message-ID: <216FE3CA3D4DD611AE2600105AD16BDFD56B22@correio.cetem.gov.br> From: Ian Hovell To: =?iso-8859-1?Q?Chemistry_=28Correio_eletr=F4nico=29?= Subject: post HF frequency calculation Date: Mon, 5 May 2003 10:54:02 -0300 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h45Dk5t12733 Dear CCLers, I am carrying out a post Hartree-Fock frequency calculation job using G98w Revision A 9, which is failing with the following out put. I am using a 3-21g basis set SCF Done: E(UHF) = -1197.92007028 A.U. after 1 cycles Convg = 0.7688D-09 -V/T = 2.0015 S**2 = 3.4267 Annihilation of the first spin contaminant: S**2 before annihilation 3.4267, after 11.0557 Range of M.O.s used for correlation: 1 327 NBasis= 327 NAE= 106 NBE= 105 NFC= 0 NFV= 0 NROrb= 327 NOA= 106 NOB= 105 NVA= 221 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10907015D+02 **** Warning!!: The largest beta MO coefficient is 0.10980170D+02 G2DrvN: will do 11 atoms at a time, making 5 passes doing MaxLOS=1. FoFDir used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Raff turned off since only 50.42% of shell-pairs survive. There are 168 degrees of freedom in the 1st order CPHF. 165 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 165 vectors were produced by pass 1. 165 vectors were produced by pass 2. 165 vectors were produced by pass 3. 165 vectors were produced by pass 4. 165 vectors were produced by pass 5. 165 vectors were produced by pass 6. 127 vectors were produced by pass 7. 57 vectors were produced by pass 8. writwa Thats right the file finishes like this. I have read some of the CCL achives which indicate that post HF calculations can become numerically unstable but the calculations finish. Is this a case where instability is so great that G98 give up? Can anybody point me in the right direction. Ian Hovell - Ph.D. NUCLEO DE MODELAGEM MOLECULAR-NMM Centro de Tecnologia Mineral - CETEM Ministerio da Ciência e da Tecnologia- MCT Avenida Ipê, No 900 - Cidade Universitaria Ilha do Fundão Rio de Janeiro RJ Brasil CEP 21941-590 tel 00 55 (xx) 3865 - 7216 Fax 00 55 (xx) 22602837 ou 2290-4286 e-mail hovell@cetem.gov.br From chemistry-request@server.ccl.net Mon May 5 13:52:10 2003 Received: from is.dal.ca ([129.173.1.52]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h45HqAt19055 for ; Mon, 5 May 2003 13:52:10 -0400 Received: from localhost (fban@localhost) by is.dal.ca (AIX4.3/8.9.3p2/8.9.3) with SMTP id OAA205650 for ; Mon, 5 May 2003 14:51:58 -0300 X-Authentication-Warning: is.dal.ca: fban owned process doing -bs Date: Mon, 5 May 2003 14:51:58 -0300 (ADT) From: Fuqiang Ban To: chemistry@ccl.net Subject: Compilation NBO 5.0 on IBM_SP Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Everybody, I am having trouble in compiling the NBO 5.0 on IBM_SP/AIX4.3. The l607.exe cannot be prepared following the instructions in the NBO 5.0 Manual. I am wondering if anybody has successfully linked l607.exe of NBO 5.0 to G98 A.7 under AIX4.3 on IBM_SP computer. Your help is very appreciated. Thanks, Fuqiang Ban From chemistry-request@server.ccl.net Mon May 5 16:13:46 2003 Received: from mrelay2.inscc.utah.edu ([155.101.3.58]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h45KDjt22307 for ; Mon, 5 May 2003 16:13:46 -0400 Received: from mail.inscc.utah.edu (mail.inscc.utah.edu [155.101.3.59]) by mrelay2.inscc.utah.edu (Postfix) with ESMTP id 33BA31CE57 for ; Mon, 5 May 2003 16:13:44 -0400 (EDT) Received: from mercury.hec.utah.edu (tntpc2.hec.utah.edu [155.101.19.38]) by mail.inscc.utah.edu with ESMTP id OAA20389 for ; Mon, 5 May 2003 14:13:43 -0600 (MDT) Message-ID: <3EB6C5F7.A92FB945@mercury.hec.utah.edu> Date: Mon, 05 May 2003 14:13:43 -0600 From: Atchara Wijitkosoom X-Mailer: Mozilla 4.79 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: "Chemsitry CCL.NET" Subject: How to generate dimer/tetramer? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit To whom it may concern, Does anybody know how to generate the dimer or tetramer? I have modeled an enzyme monomer and want to generate its dimer then tetramer. Do we have to use the crystallographic data? Thank you very much in advance. Yours, Atchara From chemistry-request@server.ccl.net Mon May 5 14:37:29 2003 Received: from celebris04.cetem.gov.br ([200.20.105.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h45IbSt20087 for ; Mon, 5 May 2003 14:37:29 -0400 Received: by correio.cetem.gov.br with Internet Mail Service (5.5.2653.19) id ; Mon, 5 May 2003 15:45:26 -0300 Message-ID: <216FE3CA3D4DD611AE2600105AD16BDFD56B23@correio.cetem.gov.br> From: Ian Hovell To: =?iso-8859-1?Q?Chemistry_=28Correio_eletr=F4nico=29?= Subject: post HF frequency calculation Date: Mon, 5 May 2003 15:45:25 -0300 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h45IbTt20088 Many thanks to;- Karl, Faza, David, Roy, and Jim for their prompt replies You all hit the nail on the head. The read and write file that was being generated was indeed greater than 2 Gb and was causing G98w to fail. Thanks again. Ian Hovell - Ph.D. NUCLEO DE MODELAGEM MOLECULAR-NMM Centro de Tecnologia Mineral - CETEM Ministerio da Ciência e da Tecnologia- MCT Avenida Ipê, No 900 - Cidade Universitaria Ilha do Fundão Rio de Janeiro RJ Brasil CEP 21941-590 tel 00 55 (xx) 3865 - 7216 Fax 00 55 (xx) 22602837 ou 2290-4286 e-mail hovell@cetem.gov.br