From owner-chemistry- at -ccl.net Wed Sep  5 01:43:01 2007
From: "Dr. Ponnadurai Ramasami ramchemi _ intnet.mu" <owner-chemistry.%!at!%.server.ccl.net>
To: CCL
Subject: CCL:G: error in using the B3LYP/aug-cc-TZVP
Message-Id: <-35084-070904225454-4793-7pB8CCeJes4V+1jLUcwD0w.- at -.server.ccl.net>
X-Original-From: "Dr. Ponnadurai Ramasami" <ramchemi|intnet.mu>
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Date: Wed, 5 Sep 2007 05:54:41 +0400
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Sent to CCL by: "Dr. Ponnadurai Ramasami" [ramchemi..intnet.mu]
it should be
B3LYP/aug-cc-TZVP opt freq
no comma between opt and freq
you can also add options to these keywords like opt=tight freq=raman
ramasami


----- Original Message ----- 
> From: "Lalitha selvam lalithasel#%#rediffmail.com" <owner-chemistry/./ccl.net>
To: "Ramasami, Ponnadurai " <ramchemi/./intnet.mu>
Sent: Wednesday, September 05, 2007 4:12 AM
Subject: CCL:G: error in using the B3LYP/aug-cc-TZVP


>
> Sent to CCL by: "Lalitha  selvam" [lalithasel(a)rediffmail.com]
> Hello all..
>
> I want to use B3LYP/aug-cc-TZVP with gaussian 03 for the optimised 
> structure with B3LYP/6-311G**.
> but when I am running the input file, its giving me error like this:
>
>
> "QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
> B3LYP/aug-cc-TZVP opt,freq
>        '
> Last state="GCL"
> TCursr= 909    LCursr= 7
> Error termination via Lnk1e in /usr/people/g03/l1.exe
>
> How to rectify and wats the problem in using this basis set..
>
> Regards
> Lalitha>
>