[molpro-user] Spin Symmetry not possible?

[Kirk Peterson]

Hi,

it's impossible to tell without some input to look at. Can you send  
the appropriate
parts, i.e., hf and multi, to the list?

thanks,

Kirk

On Jan 15, 2006, at 11:36 PM, M Addicoat wrote:

> Hi,
>
> I am undertaking a CASSCF (to be followed my MRCI) on a c2v system. It
> is correctly detected as C2v and the HF converges fine. The CAS
> immeidately dies with:
>
> What have I done wrong?
>
> Cheers,
> M Addicoat
>
> ------
>  Number of closed-shell orbitals: 14 (  7  2  4  1 )
>  Number of active  orbitals:      26 (  9  8  5  4 )
>  Number of external orbitals:    197 ( 74 50 46 27 )
>
>  State symmetry 1
>
>  Orbital occupancy restrictions for symmetry 1
>   0      0       00000002200000022000220002
>
>  Number of electrons: 23    Spin symmetry=^@^@^@^@^@^@^@^@    Space  
> symmetry=1
>  Number of states:     1
>
>
> *#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*# 
> *#*#*#*#*#
> *#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#
>
>                                                   ERROR DETECTED
>                                                   **************
>
>      SPIN SYMMETRY NOT POSSIBLE
> ----
>