[molpro-user] Problem with State-Averaging and RASSCF

[John Sears]

I am getting an error when attempting to perform a state-averaged RAS
computation with multi.
I have tried specifying the RAS restrictions several ways:
Globally for all configurations

{multi;occ,45;closed,37;frozen,37,3200.3;start,3200.3;
restrict,4,6,38.1,39.1,40.1;
restrict,0,2,43.1,44.1,45.1;
wf,82,1,0;
state,4;
wf,82,1,2;
state,6;
print,civector;orbital,3400.3}

I have also tried specifying redundant state-specific restrict cards
{multi;occ,45;closed,37;frozen,37,3200.3;start,3200.3;
wf,82,1,0;
restrict,4,6,38.1,39.1,40.1;
restrict,0,2,43.1,44.1,45.1;
state,4;
wf,82,1,2;
restrict,4,6,38.1,39.1,40.1;
restrict,0,2,43.1,44.1,45.1;
state,6;
print,civector;orbital,3400.3}

Each time the program terminates with the following error

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J.
Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of frozen core orbitals:  37 ( 37 )
 Number of active  orbitals:       8 (  8 )
 Number of external orbitals:    153 (153 )

 State symmetry 1

 Orbital occupancy restrictions for symmetry 1
  4      6       22200000

 Number of electrons:     8    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        4
 Number of CSFs:        570

 State symmetry 2

 Orbital occupancy restrictions for symmetry 1
  4      6       22200000

 Number of electrons:     8    Spin symmetry=Triplet   Space symmetry=1
 Number of states:        6
 Number of CSFs:        730
 
 ? Error
 ? illegal ms2
 ? The problem occurs in cicon

 GA ERROR fehler on processor   0


Any help would be greatly appreciated.
John

-- 
John S. Sears
Post-Doctoral Research Associate
Center for Computational Molecular Science and Technology
Center for Organic Photonics and Electronics
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta, GA 30332-0400
Office: MS&E 4202 O
Phone: (678) 416-0362
Email: john.sears at chemistry.gatech.edu

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