From NWChem
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| 6:01:12 PM PST - Wed, Nov 10th 2010 |
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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
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