A question about MP2 energy gradient


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Forum Vet
3:14:57 PM PDT - Tue, Mar 13th 2012
dftmp2 semidirect
Neil,
You need to use the "dftmp2 semidirect" keyword in order to be able to run double hybrid geometry optimizations.
Here is a simple example.
Cheers, Edo


start h2

geometry
h 0 0 0
h 0 0 1
end

basis
* library 6-31g
end

dft
xc HFexch 0.53 becke88 0.47 lyp 0.73 mp2 0.27
dftmp2 semidirect
end

task dft optimize