Subject: basis set for Iridium

From: Karla Tersago <karla.tersago.-at-.ua.ac.be>

Dear CCL-ers,

Currently, I'm trying to perform some geometry optimisations on 
Ir-complexes, but it seems difficult to me to find a useful basis set to 
perform DFT calculations with Gausian03.

Can anyone please suggest me which basis set is useful for this kind of 
calculations (on Iridium)?

And can anyone please help me with the following problem:

I tried the WTBS "Well-Tempered Basis Set" for Iridium obtained from the 
EMSL Basis Set Library, but got the following error:

(Enter /afs/islab/brabo/gaussian/g03/l502.exe)
UHF open shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on             energy=1.00D-06.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS=  1040.
Integral symmetry usage will be decided dynamically.
       17171 words used for storage of precomputed grid.
Keep R1 and R2 integrals in memory in canonical form, NReq=     2402437.
IEnd=     41974 IEndB=     41974 NGot= 111411200 MDV= 110218373
LenX= 110218373
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.
Choose:  IPath= 0 Avail=F Cost=                   0
Choose:  IPath= 1 Avail=T Cost=            68851820
Choose:  IPath= 2 Avail=F Cost=                   0
Choose:  IPath= 3 Avail=F Cost=                   0
Choose:  IPath= 4 Avail=T Cost=           356895164
Choose:  IPath= 5 Avail=T Cost=           390455112
Choose:  IPath= 6 Avail=F Cost=                   0
Choose:  IPath= 7 Avail=F Cost=                   0
Choose:  IPath= 8 Avail=F Cost=                   0
Choose:  IPath= 9 Avail=F Cost=                   0
Choose:  IPath=10 Avail=F Cost=                   0
Choose:  IPath=11 Avail=T Cost=            68851820
Choose:  IPath=12 Avail=F Cost=                   0
Choose:  IPath=13 Avail=F Cost=                   0
Choose:  IPath=14 Avail=T Cost=           356895164
Choose:  IPath=15 Avail=F Cost=                   0
Choose:  IPath=16 Avail=F Cost=                   0
Choose:  IPath=17 Avail=F Cost=                   0
Choose:  IPath=18 Avail=F Cost=                   0
Choose:  IPath=19 Avail=F Cost=                   0
Choose:  IPath=20 Avail=F Cost=                   0
Choose:  IPath=21 Avail=F Cost=                   0
Choose:  IPath=22 Avail=F Cost=                   0
Choose:  IPath=23 Avail=F Cost=                   0
Choose:  IPath=24 Avail=F Cost=                   0
Choose:  IPath=25 Avail=F Cost=                   0
Choose:  IPath=26 Avail=F Cost=                   0
Choose:  IPath=27 Avail=F Cost=                   0
Choose:  IPath=28 Avail=F Cost=                   0
Choose:  IPath=29 Avail=T Cost=         -1803080948
Choose:  IPath=30 Avail=F Cost=                   0
Choose:  IPath=31 Avail=F Cost=                   0
Choose:  IPath=32 Avail=F Cost=                   0
Choose:  IPath=33 Avail=F Cost=                   0
Choose:  IPath=34 Avail=F Cost=                   0
Choose:  IPath=35 Avail=F Cost=                   0
Choose:  IPath=36 Avail=F Cost=                   0
Choose:  IPath=37 Avail=F Cost=                   0
Choose:  IPath=38 Avail=F Cost=                   0
Choose:  IPath=39 Avail=F Cost=                   0
Choose:  IPath=40 Avail=F Cost=                   0
Choose:  IPath=41 Avail=F Cost=                   0
Choose:  IPath=42 Avail=F Cost=                   0
Choose:  IPath=43 Avail=F Cost=                   0
Choose:  IPath=44 Avail=F Cost=                   0
Choose:  IPath=45 Avail=F Cost=                   0
Choose:  IPath=46 Avail=F Cost=                   0
Choose:  IPath=47 Avail=F Cost=                   0
Choose:  IPath=48 Avail=F Cost=                   0
Choose:  IPath=49 Avail=F Cost=                   0
Overflow in Choose.
Error termination via Lnk1e in /afs/islab/brabo/gaussian/g03/l502.exe at 
Fri Jul 16 13:46:22 2004.
Job cpu time:  0 days  0 hours 10 minutes 52.7 seconds.
File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      1 
Scr=      1

Thank you for your help,
Karla

-- 
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Karla Tersago
Structural Chemistry Group, Department of Chemistry
University of Antwerp, Universiteitsplein 1, B-2610 Antwerp, Belgium
E-mail: karla.tersago.-at-.ua.ac.be /Phone:+32(03)8202366/Fax:+32(03)8202310 
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