From owner-chemistry@ccl.net Wed Sep  5 03:16:00 2007
From: "Tanguy Van Regemorter tanguy.vr() yucom.be" <owner-chemistry*o*server.ccl.net>
To: CCL
Subject: CCL:G: can i use MPW1K method in Gaussian 03
Message-Id: <-35085-070904112243-25712-8ioe+jfcGJnTQQtXcplU3w*o*server.ccl.net>
X-Original-From: "Tanguy  Van Regemorter" <tanguy.vr() yucom.be>
Date: Tue, 4 Sep 2007 11:22:39 -0400


Sent to CCL by: "Tanguy  Van Regemorter" [tanguy.vr^^yucom.be]

Hello Nagesh, 

Sometimes, when the functional is recent, you can not use the name of the
functional as keyword. 

After checking on internet, it seems that you need to put this keyword:

mpwpw91/6-31+G(d,p)
IOp(3/76=0572004280)

in order to be able to run the MPW1K. 

Here is the web page from where I took this information: 
http://comp.chem.umn.edu/info/DFT.htmmpw1k

Otherwise, interesting information might be available on the original paper
presenting the functional. 

Good luck ! 

Regards, 

Tanguy Van Regemorter

---------- Initial header -----------

> From      : owner-chemistry{=}ccl.net
To          : "Van Regemorter, Tanguy -id3si-" tanguy.vr{=}yucom.be
CC          : 
Date      : Mon, 3 Sep 2007 13:31:56 -0400
Subject : CCL:G: can i use MPW1K method in Gaussian 03

> 
> Sent to CCL by: "nagesh  idupulapati" [nbi002[*]latech.edu]
> 
> hello everyone
> 
> I want to use MPW1K method for obtaining saddle-point geometries with
gaussian 03.
> 
> but when Iam typing the keyword in the input file, its giving me error like
this:
> 
> 
> "QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
>   MPW1K/6-31++G(D,P) OPT=(TS,NOEIGENTEST
>    '
>  Last state="GCL"
>  TCursr= 1020 LCursr=    2
>  Error termination via Lnk1e in /usr/people/g03/l1.exe at Mon Sep  3
12:56:11 2007."
> 
> 
> Can anybody help me with this problem?
> 
> Regards
> 
> Nagesh