CCL:G: LanL2DZ for calculations on Ru complexes



 Sent to CCL by: "Jerome  Baffreau" [jerome.baffreau-,-umontreal.ca]
 > "Jerome Baffreau jerome.baffreau{:}umontreal.ca"  wrote:
 >
 > Sent to CCL by: "Jerome  Baffreau"
 [jerome.baffreau!^!umontreal.ca]
 > Hi all,
 >
 > I want to do calculations on Ru complexes with DFT using LanL2DZ for Ru and
 6-31G(2d,p) for all the other atoms, but I get this error message(G03W):
 >
 > ###############
 > Leave Link  202 at Thu Jun 12 09:56:39 2008, MaxMem=  104857600 cpu:
 0.0
 >  (Enter C:\G03W\l301.exe)
 >  General basis read from cards:  (5D, 7F)
 >   WANTED AN INTEGER AS INPUT.
 >   FOUND A FLOATING POINT NUMBER AS INPUT.
 >   1 3 1.5 2 1.5 38 1.0
 > ###############
 >
 > Here is my route:
 >
 > ###############
 > %chk=job name
 > %mem=800MB
 > %nproc=2
 > %rwf=piece1,490mw,piece2,490mw,-1
 > #p b3lyp genecp opt
 >
 > 2 1
 > atoms specs
 >
 >
 Sorry the end of my original message was missing, here is the end:
 C N H 0
 6-31G(2d,p)
 ****
 Ru 0
 LANL2DZ
 ****
 Ru 0
 LANL2DZ
 I'm not confortable with this kind of calculations so it may be a very simple
 mistake... Thanks for your help.
 Jerome Baffreau, PhD
 University of Montreal, QC, Canada