Subject: G98 Error - "Overflow in Choose"

From: Tackley Daniel R <Daniel.Tackley<<at>>avecia.com>
Date: Fri, 25 Jul 2003 09:25:25 +0100

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<<at>>avecia.com