From owner-chemistry@ccl.net Tue Nov  8 18:13:00 2005
From: "utpal;;cts.iitkgp.ernet.in" <owner-chemistry%server.ccl.net>
To: CCL
Subject: CCL:G: Ab initio calculations in presence of an electric field
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Date: Wed,  9 Nov 2005 00:31:26 +051800


Sent to CCL by: [utpal|-|cts.iitkgp.ernet.in]
yes to optimize in presence of electric field you have to use field keyword in the route section. say you are applying  field,say 0.001 au, along x direction you have to write "Field=X+10" in the route
 

Kiruba Sebastina Vaji772002 . Yahoo.co.in <owner-chemistry(a)ccl.net> wrote :

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> Hi,
>  
> Is it possible to perform ab initio calculations in the presence of an electric
> field using the Gaussian program? If yes, could you please elaborate it.
>  
> Thank You!
>  
> Regards,
> Kiruba.
> 
> 
> 		
> ---------------------------------
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> 
> Hi,
> &nbsp;
> Is it possible to perform ab initio
> calculations in the presence of an electric field using the Gaussian program? If
> yes, could you please elaborate it.
> &nbsp;
> Thank You!
> &nbsp;
> Regards,
> Kiruba.
> 		 
> Enjoy this Diwali with Y! India http://in.promos.yahoo.com/fabmall/index.html"Click
> here
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