Joachim,
The problem with your poor value of energy when CD fitting is used is due to the fact that the NWChem basis library entry for "def2-SVP" corresponds to an AO basis set. To use for fitting basis set, a more appropriate choice would be "Weigend Coulomb Fitting", as in the example below
basis "cd basis" spherical
* library "Weigend Coulomb Fitting"
end
As far as the gradient failure is concerned, it looks like your calculation failed to generate a "*.cdfit" file (during the energy part), that is required in the gradient step. Could you please try to run the below (please do not change its content), and then perform the command "ls -l water_ri.*?
start water_ri
Title "water ri"
memory 1600 mb
geometry nocenter noautosym noautoz
O 0.0000000 0.0000000 -0.0644484
H 0.7499151 0.0000000 0.5114913
H -0.7499151 0.0000000 0.5114913
end
basis spherical
* library def2-SVP
end
basis "cd basis" spherical
* library "Weigend Coulomb Fitting"
end
dft
xc pbe96
maxiter 5001
end
task dft gradient
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