From chemistry-request@server.ccl.net Fri Sep 7 17:51:11 2001 Received: from web13806.mail.yahoo.com ([216.136.175.16]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f87LpBM08920 for ; Fri, 7 Sep 2001 17:51:11 -0400 Message-ID: <20010907215110.33220.qmail@web13806.mail.yahoo.com> Received: from [129.120.42.13] by web13806.mail.yahoo.com via HTTP; Fri, 07 Sep 2001 14:51:10 PDT Date: Fri, 7 Sep 2001 14:51:10 -0700 (PDT) From: Wang Xuelin Subject: CCL:question on Gauss98 output To: chemistry@ccl.net In-Reply-To: <20010906174256.60593.qmail@web13805.mail.yahoo.com> MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello: When I run a frequency calculation job by using Gauss98( B3LYP/cc-pcV5Z for ccl), I met a problem. This is a new error message for me. the error message is: "Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Warning! Spurious integrated density: NE= 23 NElCor= 0 Integral= 0.00000 Tolerance=1.00D-03 Consistency failure #2 in CalDSu. Error termination via Lnk1e in /usr/local/apps/chemistry/g98a9/g98/l502.exe." I run this job on modi4, supercomputer center of UIUC. job was submitted to lt_sj queue( a queue which is focused on dealing with large job. time limit is 400 hours and memory limit is less than 2 GB). modi4 is a unix operating system. I can run this job if I use cc-pcvqz basis sets( a little smaller than cc-pcv5z basis set.) I look forward to receiving reply from experts familiar with gauss98 and DFT. if you need more information, mail me. your kind assistance will be highly appreciated. Thanks Xuelin Wang Dept. of Chemistry University of North Texas. xuelinw@yahoo.com __________________________________________________ > Do You Yahoo!? > Get email alerts & NEW webcam video instant > messaging with Yahoo! Messenger > http://im.yahoo.com > > > -= This is automatically added to each message by > mailing script =- > CHEMISTRY@ccl.net -- To Everybody | > CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | > Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: > http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > __________________________________________________ Do You Yahoo!? Get email alerts & NEW webcam video instant messaging with Yahoo! Messenger http://im.yahoo.com