[molpro-user] Spin symmetry not possible part 2

[M Addicoat]

Hi all,

oops, forgot to include input!
A calculation without C1 and C2 works. Is it my zmt that is the problem?


geometry
ang
M
M2 , M , a
M3 , M , a , M2 , theta
C1 , M , b , M2 , theta2 ,M3, dih
C2 , M , b , M2 , theta2 ,M3,-dih
end

{definitions; a= , b= etc}

{basis}

hf
casscf
closed,7,2,4,1
config,det
maxiters,12
iterations;
do,diagci,1
do,newton,2-12
end;
wf,charge=0,symmetry=1,spin=1
!state,3
restrict,0,0, ,15.1,16.1,9.2,10.2,8.3,9.3,5.4;
optg


Regards,
M Addicoat