CCL:G: LanL2DZ for calculations on Ru complexes



 Sent to CCL by: shentan chen [modigger++gmail.com]
 
It seems that the you may have problem with the input file. Check for space or blank line needed.
 Jerome Baffreau jerome.baffreau]*[umontreal.ca wrote:
 
 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>