[molpro-user] CASPT2 for excited states

[John Sears]

I want to do a caspt2 calculation for 3 states of a particular system.  The
SA-CASSCF finishes fine, however I get an error within RS2C.  An example
input is as follows (trimmed down for simplicity).  I don't understand the
error message that is printed and am unable to find anything in the manual
or in the user-list archive.  Any help would be greatly appreciated.

multi
occ,74
closed,63
core,0
start,4000.3
wf,138,1,0
state,3

rs2c,g1
core,23
wf,138,1,0
state,3

I get the following output ...

1PROGRAM * RS2C (Multireference RS Perturbation Theory)     Authors: H.-J.
Werner (1993), P. Celani (1998)


 Using G1 version of zeroth order Hamiltonian

 Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.00D-08

 Number of optimized states:  3  Roots:   1   2   3
 Number of reference states:  3  Roots:   1   2   3

 Reference symmetry:               1   Singlet
 Maximum shell in reference space  6
 Maximum shell inside CICON        9

 WARNING !!! nshlx is   7 but ImaxQTspace is   8
 nshlx is set to ImaxQTspace

 Maximum number of shells reduced from  9 to  8
 Maximum number of spin couplings:    429

 Reference space:    24068 conf    60984 CSFs
 N elec internal:    24068 conf    60984 CSFs
 N-1 el internal:    25653 conf   104544 CSFs
 N-2 el internal:    24068 conf   158994 CSFs

 Number of electrons in valence space:                     92
 Maximum number of open shell orbitals in reference space: 10
 Maximum number of open shell orbitals in internal spaces: 14


 Number of core orbitals:          23 (  23 )
 Number of closed-shell orbitals:  40 (  40 )
 Number of active  orbitals:       11 (  11 )
 Number of external orbitals:     199 ( 199 )
 
 Molecular orbitals read from record     2143.2  Type=MCSCF/NATURAL (state
averaged)

 Coulomb and exchange operators available. No transformation done.

 TOO MANY P-SPACE CONFIGURATIONS FOR THRESHOLD       .50  THRESHOLD WILL BE
REDUCED TO       .38

 Number of p-space configurations: 106
 Closed shell energy (with core excluded) is       -937.15773387

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy
   1       -2251.41929832
   2       -2251.37479028
   3       -2251.37200059
 ? Error
 ? LVEC TOO SMALL
 ? The problem occurs in EXPD

 ERROR EXIT
 CURRENT STACK:      CIPRO  MAIN
-- 
John Steven Sears
Center for Computational Molecular Science and Technology
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta, GA 30332-0400
Office: Boggs 3-19
Phone: 404-385-1310
email: john.sears at chemistry.gatech.edu