You may want to try setting "mulliken" in the DFT block itself. It should perform a basic Mulliken analysis there too.
Alternatively, there is a little known feature in the code that would prevent the recalculation of the vectors. When you specify a specific set of vectors in the property block it should just use those without recomputing.
start hh
geometry
h 0. 0. 0.
h 0. 0. 1.
end
basis
* library sto-3g
end
property
Mulliken
vectors hh.movecs
end
dft
convergence energy 1d-6
end
task dft energy
task dft property
A second option is to use the following input block, where the prop:nocheck parameter that's get set avoids DFT setting a tighter convergence for the property calculation.
start hh
geometry
h 0. 0. 0.
h 0. 0. 1.
end
basis
* library sto-3g
end
property
Mulliken
end
dft
convergence energy 1d-6
end
task dft energy
set prop:nocheck .true.
task dft property
Bert
Quote: Jan 16th 3:13 pmThanks, but this still reconverges the DFT with an energy threshold of 1e-7 when the property is evaluated. That is what I am trying to avoid. Is there a way of only evaluating the property using the vectors converged during the energy calculation?
Chloé |