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** Re^2: MCSCF convergence problems **
Andrey

andrei_ipatov@mail.ru

Dear Alex.Thank you for your reply.

>First of all, the basis sets you are using are of spherical type.

>This means you need to add d5=.t. option to your input files.

>This will greatly reduce the degree of linear dependence of

>these basis sets.

Yes, I've suspected that there is some linear dependence,

because in the calculations with aug-cc-pVTZ basis the

final results sometimes revealed the dependence on the initial

guess. But this effect did not appeare with aug-cc-pVDZ

basis, i.e. in my case the addition of the f- states changes the

situation.

$CONTRL SCFTYP=MCSCF RUNTYP=ENERGY d5=.t. inttyp=hondo $END

Yes, thanks, I tried this. It works well with aug-cc-PVDZ and

I see the small, but visible effect, when I change

the option

$D5 d5=.t. $END to $D5 d5=.f. $END, and the latter one

gives a bit lower energies, but the degeneracy of the

states with nonzero angular momentim projection is practically

perfect in both cases.

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 ?

Wed Mar 14 '12 11:53am

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