From maricel@stark.udg.es Sat Mar 7 07:16:20 1998 Received: from stark.udg.es for maricel@stark.udg.es by www.ccl.net (8.8.3/950822.1) id GAA03467; Sat, 7 Mar 1998 06:40:27 -0500 (EST) Received: by stark.udg.es (931110.SGI/930416.SGI.AUTO) for chemistry@www.ccl.net id AA19180; Sat, 7 Mar 98 12:39:13 -0800 Date: Sat, 7 Mar 98 12:39:13 -0800 From: maricel@stark.udg.es (Maricel Torrent) Message-Id: <9803072039.AA19180@stark.udg.es> To: chemistry@www.ccl.net Subject: G94 dimens. error detected by BadBas Dear CCLers, I am running a G94 calculation on a SG Origin-2000 for a system having 287 basis functions. The job aborts in the link l301 with the following message: //////////////////////////////////////////////////////////////////////// There are 287 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 287 basis functions 541 primitive gaussians 64 alpha electrons 64 beta electrons nuclear repulsion energy 1257.0632962667 Hartrees. NBasis is 287 maximum for raffinetti integral format is 255. Dimensioning error detected by BadBas. //////////////////////////////////////////////////////////////////////// In order to avoid this error I have tried using the regular integral format for the two-electron integrals (NoRaff) instead of the default (the Raffenetti format). However, the maximum keeps being 255. Also, I have tried increasing the size of the integral buffer to 300000 words, but it does not make any change either. Do you how to deal with this situation? Thanks in advance for your comments. Maricel -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Dr. Maricel Torrent Institut de Quimica Computacional Universitat de Girona Campus de Montilivi 17071 Girona, Catalonia (SPAIN) Voice +34.72.41.83.58 FAX +34.72.41.83.56 WWW: http://stark.udg.es/~maricel/ E-mail: maricel@stark.udg.es -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*