optimization in DFT-D3

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  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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11:50:35 AM PDT - Mon, May 6th 2013
Geometry optimizations within DFT Gaussian basis set module can be done for all DFT functionals.

dft
disp vdw 3
end

task dft optimize


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