Dear NWChem users and developers,
I'm trying to apply the double-hybrid functional B2PLYP together with the quadratic convergence algorithm, and after the successful SCF algorithm for the DFT part, I'm getting the following error message:
------------------------------------------------------------------------
mp2:scftype absent 1
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
Below please find a minimal example for the water molecule.
Is there a problem with my input or is this feature not implemented yet?
Thanks a lot,
Vincent
start test
title "Test B2PLYP with cgmin"
geometry units angstrom
O 0.00000000 0.00000000 0.11726921
H 0.75698224 0.00000000 -0.46907685
H -0.75698224 0.00000000 -0.46907685
end
basis spherical
* library cc-pvdz
end
dft
xc pbe96 HFexch 0.53 becke88 0.47 lyp 0.73 mp2 0.27
dftmp2 semidirect
cgmin
end
task dft energy
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