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Date: Thu, 05 Aug 2004 15:24:30 +0100
From: "Nuno A. G. Bandeira" <PCL41811@ALFA.IST.UTL.PT>
Subject: Re: TPSS
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It's actually an input file cribbed from the manual. I'm just testing.

Here goes.

-- 



Nuno A. G. Bandeira -

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-- 



Nuno A. G. Bandeira -

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Content-Type: text/plain;
 name="Fe(CO)5mgga.nw"
Content-Transfer-Encoding: 7bit
Content-Disposition: inline;
 filename="Fe(CO)5mgga.nw"

start FeCO5

title "nothing"

geometry units au
symmetry group d3h
Fe 0.0 0.0 0.0
C 0.0 0.0 3.414358
O 0.0 0.0 5.591323
C 2.4417087 2.4417087 0.0
O 3.9810552 3.9810552 0.0
end

basis
 * library 6-31G**
end

basis "cd basis"
 * library "DGauss A1 DFT Coulomb Fitting"
end

DFT
 XC XTPSS03 0.9 HFexch 0.1 CTPSS03 1.0
END

DRIVER
 MAXITER 60
END

task DFT optimize



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