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Re^3: MCSCF convergence problems

Alex Granovsky
gran@classic.chem.msu.su


Dear Andrey,

>On the contrary, with the aug-cc-pVTZ basis, that
>has an extra f-orbitals with respect to the aug-cc-pVDZ one,
>the use of the $contrl dt=.t. $end option
>does not restore the degeneracy with any
>of the combinations of
>$D5 d5=.t./.f. f7=.t./.f. $END options,
>despite the results are slightly different depending
>on the choice of spherical/cartesian basis functions.
>So far, it looks, the problem is somehow connected with the
>f-orbitals of the basis set ?

You should inspect orbitals in the the active space e.g.
using ChemCraft. Most likely, one or more diffuse orbitals
was captured into active space causing kind of dis-balance etc...
You may need to use orbital reordering instructions.

Kind regards,
Alex Granovsky


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