From chemistry-request%!at!%ccl.net Fri Jul 25 04:25:40 2003 Received: from mail9.messagelabs.com (mail9.messagelabs.com [194.205.110.133]) by server.ccl.net (8.12.8/8.12.8) with SMTP id h6P8Pd47010669 for >server.ccl.net>; Fri, 25 Jul 2003 04:25:40 -0400 X-VirusChecked: Checked X-Env-Sender: Daniel.Tackley<>avecia.com X-Msg-Ref: server-29.tower-9.messagelabs.com!1059121533!448568 X-StarScan-Version: 5.0.7; banners=-,-,- Received: (qmail 23740 invoked from network); 25 Jul 2003 08:25:33 -0000 Received: from unknown (HELO wwwhx980.avecia.com) (217.205.231.98) by server-29.tower-9.messagelabs.com with SMTP; 25 Jul 2003 08:25:33 -0000 Received: from wwwhx109.avecia.com by wwwhx980.avecia.com via smtpd (for mail9.messagelabs.com [194.205.110.133]) with ESMTP; Fri, 25 Jul 2003 09:29:09 +0100 Received: from [10.156.1.180] (unverified) by wwwhx109.avecia.com (Content Technologies SMTPRS 4.2.10) with SMTP id >wwwhx109.avecia.com> for >server.ccl.net>; Fri, 25 Jul 2003 09:29:59 +0100 Received: from avecia.com by [10.156.1.180] via smtpd (for wwwhx109.avecia.com [10.156.1.109]) with SMTP; Fri, 25 Jul 2003 09:28:40 +0100 Received: by UKHX48 with Internet Mail Service (5.5.2653.19) id ; Fri, 25 Jul 2003 09:25:27 +0100 Message-ID: <67DFB9481700D111900E00805F59F86104C04509-!at!-UKHX14> From: Tackley Daniel R >avecia.com> To: "Comp Chem Mailing List (E-mail)" >server.ccl.net> Subject: G98 Error - "Overflow in Choose" Date: Fri, 25 Jul 2003 09:25:25 +0100 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" Dear All, Has anyone ever seen and solved this error in G98? I'm trying to run a single point SCF using DFT (functional makes no difference to generating the error) in conjunction with the WTBS "Well-Tempered Basis Set" for Iridium obtained from the EMSL Basis Set Library. Any suggestions? (Enter C:\G98W\l502.exe) IExCor= 408 DFT=T Ex=B Corr=PW91 ScaHFX= 0.0000 ScaDFX= 1.0000 1.0000 1.0000 1.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within1000 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. Virtual orbitals will be shifted by 0.200 hartree. Two-electron integral symmetry not used. Keep R1 and R2 integrals in memory in canonical form, NReq= 3319928. IEnd= 1010272 IEndB= 1010272 NGot= 104857600 MDV= 103681835 LenX= 103681835 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Overflow in Choose. Error termination via Lnk1e in C:\G98W\l502.exe. Job cpu time: 0 days 0 hours 20 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 11 Scr= 1 Many Thanks, Daniel Tackley -- Dr Daniel Tackley Computational Chemistry Group Avecia Ltd Manchester UK Tel: +44 (0)161 721 2541 Email: daniel.tackley<>avecia.com