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>