limits in molpro2000.6 for MRCI

[anthony.scott at anu.edu.au]

Our group has a used that wishes to perform a MRCI calculation that 
appears to exceed the limits set.

In particular the job fails with:

> This is the error I get when I run the job:
>
> Number of electrons in valence space:                     16
> Maximum number of open shell orbitals in reference space: 12
> Maximum number of open shell orbitals in internal spaces: 16
>
> nshell in CICON is      9
>
> TOO MANY SPIN COUPLINGS:  1430 MXSPC=  1001
>
> ERROR EXIT


The mxspc parameter is set in common/cconf and is indeed 1001.

Is it simply a matter of, say, doubling, the values found in that 
parameter line:

> c...  mxspc: maximum number of spin couplings for a given orb conf.
>       parameter (mxshel=11,mxopen=18,mxspc=1001)


or is it more complex than that?

Your collective wisdom is thankfully requested.

tony

_______________________________________________________
Dr. Anthony P. Scott,
Computational Quantum Chemistry Gp,	Office Ph.: 	61-2-6125-3573
Research School of Chemistry,		Dept. Ph.:  	61-2-6125-3637
Australian National University,			Fax: 			61-2-6125-0750
Canberra, ACT 0200,				
AUSTRALIA.

E-mail: 	Anthony.Scott at anu.edu.au
_______________________________________________________