From chemistry-request@ccl.net Sun Jul 4 16:28:53 2004 Received: from mailhub1.otago.ac.nz (mailhub1.otago.ac.nz [139.80.64.218]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i64LSpZ4029082 for ; Sun, 4 Jul 2004 16:28:52 -0500 Received: (from root@localhost) by mailhub1.otago.ac.nz (8.12.11/8.12.11) id i64LYKkG016645; Mon, 5 Jul 2004 09:34:20 +1200 Received: from galadriel.otago.ac.nz (galadriel.otago.ac.nz [139.80.64.213]) by mailhub1.otago.ac.nz (8.12.11/8.12.9) with ESMTP id i64LYKvc016616; Mon, 5 Jul 2004 09:34:20 +1200 Received: from loki.otago.ac.nz (IDENT:root-.at.-loki.otago.ac.nz [139.80.43.83]) by galadriel.otago.ac.nz (8.12.8/8.12.8) with ESMTP id i64LYJbR007747; Mon, 5 Jul 2004 09:34:19 +1200 (NZST) Received: from alkali.otago.ac.nz (IDENT:tim-.at.-localhost.localdomain [127.0.0.1]) by loki.otago.ac.nz (8.11.6/8.9.3) with ESMTP id i64LXtn03930; Mon, 5 Jul 2004 09:33:55 +1200 Sender: tim-.at.-loki.otago.ac.nz Message-ID: <40E877C3.A1A61301-.at.-alkali.otago.ac.nz> Date: Mon, 05 Jul 2004 09:33:55 +1200 From: Tim Robinson X-Mailer: Mozilla 4.77 [en] (X11; U; Linux 2.4.18 i686) X-Accept-Language: en MIME-Version: 1.0 CC: Demetrios Xenides , chemistry-.at.-ccl.net Subject: Re: CCL:Gaussian's tricks References: <40E57F68.9020203-.at.-uibk.ac.at> <40E67FC7.9050802-.at.-visual1.chem.pitt.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-scanner: scanned by Inflex 1.0.12.7 X-Spam-Status: No, hits=0.7 required=7.5 tests=RM_tl_ToNone autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net To turn off the checking for linear dependence in the basis set iop(3/32=2) cheers tim > Demetrios Xenides wrote: > > > Hi all!!! > > Gaussian plays tricks again. The same file in G94 runs without any > > problem but in G98 it reduces the number of the basis used... I am > > trying to run a single point calculation using an uncontracted basis > > set by partridge. > > > > same command line for both > > #p rhf/gen scf(conver=10) nosymm field=read > > > > > > -------------------------------------------- MESSAGE IN > > ------------------------------------ > > ---------------------------------------------------G98-------------------------------------------- > > > > Two-electron integral symmetry is turned off. > > 187 basis functions 196 primitive gaussians > > 26 alpha electrons 26 beta electrons > > nuclear repulsion energy 147.4020983233 Hartrees. > > Leave Link 301 at Fri Jul 2 09:46:53 2004, MaxMem= 6291456 > > cpu: 0.1 > > (Enter /usr/local/g98/l302.exe) > > One-electron integrals computed using PRISM. > > Error in orthogonal basis= 1.61D-07 with 187 functions, increasing > > threshold to 2.00D-04. > > Error in orthogonal basis= 1.61D-07 with 187 functions, increasing > > threshold to 4.00D-04. > > Error in orthogonal basis= 1.61D-07 with 187 functions, increasing > > threshold to 8.00D-04. > > Error in orthogonal basis= 1.61D-07 with 187 functions, increasing > > threshold to 1.60D-03. > > Error in orthogonal basis= 1.61D-07 with 187 functions, increasing > > threshold to 3.20D-03. > > Error in orthogonal basis= 1.61D-07 with 187 functions, increasing > > threshold to 6.40D-03. > > Error in orthogonal basis= 1.61D-07 with 187 functions, increasing > > threshold to 1.28D-02. > > Error in orthogonal basis= 1.61D-07 with 187 functions, increasing > > threshold to 2.56D-02. > > Error in orthogonal basis= 4.12D-08 with 186 functions, increasing > > threshold to 5.12D-02. > > Error in orthogonal basis= 3.10D-09 with 182 functions, increasing > > threshold to 1.02D-01. > > NBasis= 187 RedAO= T NBF= 187 > > NBsUse= 167 1.02D-01 NBFU= 167 > > > > -------------------------------------------- MESSAGE IN > > ------------------------------------ > > ---------------------------------------------------G94W------------------------------------------ > > > > > > Two-electron integral symmetry is turned off. > > 187 basis functions 187 primitive gaussians > > 26 alpha electrons 26 beta electrons > > nuclear repulsion energy 147.4020983233 Hartrees. > > Leave Link 301 at Fri Jul 02 10:22:17 2004, MaxMem= 4000000 cpu:1.0 > > (Enter C:\G94W\l302.exe) > > One-electron integrals computed using PRISM. > > The smallest eigenvalue of the overlap matrix is 2.425E-04 > > Leave Link 302 at Fri Jul 02 10:22:17 2004, MaxMem= 4000000 cpu:1.0 > > (Enter C:\G94W\l303.exe) > > > > any hint? > > > > Cheers > > Demetrios