[molpro-user] MULTI with SELECT CON and different spin multiplicity

[Amit Sharma]

Hi All,

Is it possible to calculate states with different spin multiplicity when
using SELECT and CON cards? I am computing triplet and singlet states and
if I only compute singlet states then the calculation runs fine, but, if I
add triplet state the calculation fails with the following error.


 ? Error

 ? illegal ms2

 ? The problem occurs in cicon


 GLOBAL ERROR fehler on processor   0

Here is the relevant part of the input. One of the CON card for singlet A1
is same as Triplet A1, not sure how to distinguish between singlet and
triplet CON cards.

Thanks
Amit

! C2v symmetry

{multi

occ,8,3,3,0

closed,3,1,1

! triplet a1 (RUNS fine if I dont compute this state)

wf,20,1,2;state,1

select

CON,2,2,1,1,0,2,0,2,0 ! 1s  2s  1pz  1s  1pz   px px   py  py

!

! singlet states

!

wf,20,2,0;state,3

select

CON,2,2,2,1,0,1,0,2,0 ! 1s  2s  1pz  1s  1pz   px px   py  py

CON,2,2,1,0,0,2,1,2,0

CON,2,2,2,0,1,1,0,2,0

!

wf,20,3,0;state,3

select

CON,2,2,2,1,0,2,0,1,0 ! 1s  2s  1pz  1s  1pz   px px   py  py

CON,2,2,1,0,0,2,0,2,1

CON,2,2,2,0,1,2,0,1,0

!

wf,20,4,0;state,2

select

CON,2,2,2,0,0,1,0,2,1 ! 1s  2s  1pz  1s  1pz   px px   py  py

CON,2,2,2,0,0,2,1,1,0 ! 1s  2s  1pz  1s  1pz   px px   py  py

!

wf,20,1,0; state,5    ! 3s2     3p6  4s  4p

select                ! 1s  2s  1pz  1s  1pz   px px   py  py

CON,2,2,2,0,0,2,0,2,0 ! ground state

CON,2,2,1,1,0,2,0,2,0 ! pz -> s

CON,2,2,1,0,1,2,0,2,0 ! pz pz

CON,2,2,2,0,0,1,1,2,0 ! px px

CON,2,2,2,0,0,2,0,1,1 ! py py

}
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