An error occured in the Runtime Database


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  • Guest -
6:01:12 PM PST - Wed, Nov 10th 2010
Hi Masoud,

Can you try the following input ?

Best,
-Niri


start
title "WATER 6-311G* meta-GGA XC geometry"
echo

geometry units angstroms
O 0.0 0.0 0.0
H 0.0 0.0 1.0
H 0.0 1.0 0.0
end

basis
H library 6-31++g file /home/barfi/nwchem/bin/libraries/
O library 6-31++g file /home/barfi/nwchem/bin/libraries/
end

dft
iterations 100
print kinetic_energy
xc xtpss03 ctpss03
decomp
end

task dft optimize