[molpro-user] multi: restrict card with different spin multiplicities

[Hans-Joachim Werner]

The reason is that state-averaging with different spin states is only possible
with the determinant code, while RESTRICT only works with the CSF code. In your
case RESTRICT implies the use of CSFs, and then different ms2 values for the 2 states
are not possible.

Best regards
Joachim Werner
-- 
Prof. Dr. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de




Am 05.12.2013 um 14:36 schrieb Sve N <goretoffel at hotmail.de>:

> Dear molpro users and developers,
> is it in some way possible, to use the restrict card in a multi block, with different wf cards present, that define states of different spin multiplicity? I get the error
>  ? Error
>  ? illegal ms2
>  ? The problem occurs in cicon
> when I try this, leading to a simple check in cicon.F line 155, whether the multiplicity of a given configuration fits the one of the state (as far, as I understand it). But I don't understand why a different multiplicity should be a general problem, since in full ci mode of the cas, states of different multiplicity can be computed simultaneously...
> 
> An exemplary input, which works, if you either comment out the restrict, or one of the wf cards, but doesn't work with all three present is:
> 
> ***
> basis,sto-3g
> 
> Angstrom
> geomtyp=xyz
> geometry={
> 6
> 
> C     0.00     0.00     0.00
> C     0.00     0.00     1.34
> H     0.94     0.00    -0.54
> H    -0.94     0.00    -0.54
> H    -0.94     0.00     1.88
> H     0.81    -0.47     1.88}
> 
> hf
> 
> {multi,
> closed,7
> occ,9
> restrict,0,2,8.1
> wf,16,1,0; state,1
> wf,16,1,2; state,1
> }
> 
> ---
> 
> Thanks for any tips in advance,
> Sven
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