From owner-chemistry@ccl.net Fri Jun 13 17:13:00 2008
From: "shentan chen modigger~!~gmail.com" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL:G: LanL2DZ for calculations on Ru complexes
Message-Id: <-37151-080613171029-20726-BCOM5bCjPFQzp5iPbhqvmQ{}server.ccl.net>
X-Original-From: shentan chen <modigger\a/gmail.com>
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Date: Fri, 13 Jun 2008 16:07:37 -0400
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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>
>
>