G98 Error - "Overflow in Choose"
- From: Tackley Daniel R
<Daniel.Tackley<<at>>avecia.com>
- Subject: G98 Error - "Overflow in Choose"
- 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