[molpro-user] Problem with state-averaged RASSCF

[Dr Seth OLSEN]

Hi Molpro-users,

I'm trying to do a 2-state averaged RASSCF calculation which behaves like a CAS(2,2)*MRCISD calculation within a larger active space (18,18).  My system has 126 electrons, and I am interested in the singlet state, in spatial point group C1. I have tried to do this using the RESTRICT card in multi.  My MULTI deck looks like this:

mcscf
start,2140.2
occ,72
closed,54
config
wf,126,1,0
rotate,53.1,57.1,0
rotate,50.1,56.1,0
rotate,45.1,55.1,0
restrict,0,2,65.1,66.1,67.1,68.1,69.1,70.1,72.1
print,ref1
state,2
weight,1,1
natorb,2141.2

That is, restricting configurations to those with up to two electrons in the orbitals above 'HOMO+1', up to the top of the active space.

The job is failing with the following error message:
Number of closed-shell orbitals: 54 ( 54 )
 Number of active  orbitals:      18 ( 18 )
 Number of external orbitals:    196 (196 )
 
 State symmetry 1
 ********************
 *  in CIREF        *
 * nshell is     10 *
 *  Hardwired !!!   *
 ********************
 
 Number of electrons: 18    Spin symmetry=Singlet     Space symmetry=1
 Number of states:     1
 Number of CSFs: *******
 Number of states:     2
 ********************
    in CICON
   nshell,mxshel     12     11
  nshell.ge.mxshel !!
  Set mxshel=13 in commons cconf,cconf1
       AND
  Set mxshlr=13 in common cref
 ********************
 
 ERROR EXIT
 CURRENT STACK:      MAIN
 

Do I have my RESTRICT syntax wrong?  Is there something else that I've missed?

Cheers,

Seth



ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms

Dr Seth Olsen, PhD
Postdoctoral Fellow, Computational Systems Biology Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 

ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms