From NWChem
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| 7:12:30 AM PDT - Wed, Jul 11th 2012 |
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Hi there,
I have got "dft optimize failed" after 200 steps running the following input with NWChem 6.1 and 6.0. Please can anybody advise what is wrong with the input as below. This case is running on Cray XE6.
echo
start co
title "co"
print medium
geometry
C 0.02130486 -0.67185363 0.00000000
O -0.07773307 0.48364394 0.00000000
end
basis
o library "DZVP (DFT Orbital)"
h library "DZVP (DFT Orbital)"
c library "DZVP (DFT Orbital)"
end
driver
tight
maxiter 200
xyz final
end
dft
xc beckehandh
mulliken
end
task dft optimize
Thanks,
Yudong
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Edited On 8:55:08 AM PDT - Wed, Jul 11th 2012 by Ysun
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