[molpro-user] only 32 active orbitals with rs2???

John Payton john.payton at case.edu
Thu Jul 31 04:35:42 BST 2008

Dear Molpro User and Authors,

I have questions of twofold. First, I'm working with a system that has 
112 total e-'s, 6 active orbitals, and 8 active e-'s. I have tried to 
use rs2 to calculate MS-MR-CASPT2 energies, however I receive the 
message that version 2006.1 only allows 32 active orbitals and I have 
36 active orbitals. Is there some way to get around the constrain? I 
have tried to freeze some valance orbitals in multi, but rs2 still 
counts 36 active orbitals.

I also have tried rs2c, and for single state it works. But rs2c can't 
do multi state, correct? 

My second question is dealing with rs2c. As SS-CASPT2 works with rs2c 
I'm however unable to state-average. I always receive '? LVECT TOO 
SMALL' (see input and output below). What does this message mean, and 
how can I correct it?
Thanks in Advance,





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

 Level shift=0.20

 Convergence thresholds:  THRVAR = 1.00D-06  THRDEN = 2.24D-06

 Number of optimized states:  5  Roots:   1   2   3   4   5
 Number of reference states:  5  Roots:   1   2   3   4   5

 Reference symmetry:                   1   Singlet
 Number of electrons:                112
 Maximum number of shells:             5
 Maximum number of spin couplings:    14

 Reference space:       90 conf      105 CSFs
 N elec internal:       90 conf      105 CSFs
 N-1 el internal:      126 conf      210 CSFs
 N-2 el internal:      141 conf      364 CSFs

 Number of electrons in valence space:                     68
 Maximum number of open shell orbitals in reference space:  4
 Maximum number of open shell orbitals in internal spaces:  8

 Number of core orbitals:          22 (  22 )
 Number of closed-shell orbitals:  30 (  30 )
 Number of active  orbitals:        6 (   6 )
 Number of external orbitals:     196 ( 196 )

 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL 
(state averaged)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:  18

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy
   1       -1141.72116701
   2       -1141.59800917
   3       -1141.53380463
   4       -1141.53120704
   5       -1141.47104729
 n=                  3330   lvec=                  2000
 ? Error
 ? The problem occurs in SMH

 GA ERROR fehler on processor   0

John L. Payton
Ph.D. Candidate
Simpson Group
Department of Chemistry
Case Western Reserve University
10900 Euclid Avenue
Cleveland, Ohio  44106-7078

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