Subject: Re: CCL:efrag on gamess ?

From: "Dr.Tapan K.Ghanty" <[email-masked]>
Date: Thu, 6 Apr 2000 16:35:21 +0530 (IST)

Hi Marcelo,

You may forward this "efrag on gamess" question to GAMESS user group:

[email-masked]

http://mineral.umd.edu/gamess-users

Hope you will get help from them.

With all the best,

Tapan Ghanty <[email-masked]>
-----------------------------------------------------------------------

On Fri, 10 Mar 2000, Marcelo Zaldini Hernandes wrote:

>     Dear all,
> 
>     I tried to do $EFRAG calculations whith gamess, using 49 H2Oef2
> water fragments, like:
> 
> $efrag
> coord=cart  position=fixed
> fragname=H2Oef2
> O1    2.0 1.0 3.0
> H2     3.4 2.1  3.4
> H3       4.2 4.5 5.2
> fragname=H2Oef2
> O1    7.0 3.0 3.0
> H2     1.4 5.1  3.4
> H3       2.2 1.5 5.2
> >.
> >.
> >.
> $end
> 
>     When I ran a  CHECK, received this message:
> 
> ERROR! EFFECTIVE FRAGMENT  $H2OEF2 NUMBER 1 DOES NOT MATCH STANDARD ONE.
> 
>     Anybody knows what it means ?
> 
>     Thanks in advance.
> 
> --
> **************************************
> Marcelo Zaldini Hernandes
> 
> 
> 
> 
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