From NWChem
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| 2:19:27 AM PDT - Thu, Jun 2nd 2011 |
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GaAs
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Hi Bert,
My trial input looks like:
Jun 2nd 9:19 am Local TimeJun 2nd 9:19 am Local TimeJun 2nd 9:19 am Local TimeJun 2nd 9:19 am Local TimeJun 2nd 9:19 am Local TimeJun 2nd 9:19 am Local Time~
title "GaAs"
geometry units angstroms
Ga 0.0 0.0 -2.5
As 0.0 0.0 2.5
end
basis
Ga library sto-3g
As library sto-3g
end
dft; direct; end
task dft optimize
Jun 2nd 9:19 am Local TimeJun 2nd 9:19 am Local TimeJun 2nd 9:19 am Local TimeJun 2nd 9:19 am Local TimeJun 2nd 9:19 am Local Time192.122.131.20
The goal is to optimize accurately the GaAs structure (using quality DFT functional). Either PW or Gaussian (any would do,
or as required by accuracy goal).
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