[molpro-user] Error in MRCISD-F12 calculations

[Jacek Antoni Klos]

Dear Molpro users,  

I am running diabatic MRCI-F12 calculations and they go along the geometry loop
for some time OK and then there is a point when  MCSCF calculations are converged but the MRCI-F12 step afterwards  fails
 with the following error:  

1PROGRAM * MRCI-F12     (Explicitly correlated MRCI)                      Authors: T. Shiozaki, H.-J. Werner,  2010
   using * CI           (Multireference internally contracted CI)         Authors: H.-J. Werner, P.J. Knowles, 1987
 Basis set AUG-CC-PVTZ/JKFIT generated.  Number of basis functions:   296 
 Basis set AUG-CC-PVTZ/MP2FIT generated. Number of basis functions:   299
 
 Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.00D-08
 
 Number of optimized states:  2  Roots:   1   2
 Number of reference states:  2  Roots:   1   2
 
 Reference symmetries:    1   2
 
 Reference symmetry:                   1   Doublet
 Number of electrons:                 27   
 Maximum number of shells:             6
 Maximum number of spin couplings:   132
 
 Reference space:     1268 conf     3080 CSFs
 N elec internal:     9042 conf    29040 CSFs
 N-1 el internal:    14355 conf    83490 CSFs
 N-2 el internal:    18875 conf   203568 CSFs
 
 Number of electrons in valence space:                     15
 Maximum number of open shell orbitals in reference space:  7
 Maximum number of open shell orbitals in internal spaces: 11
 

 Number of core orbitals:           6 (   5   1 )
 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     102 (  65  37 )

 Molecular orbitals read from record     3140.2  Type=MCSCF/DIABATIC
 Geminal basis:    OPTFULL  GEM_TYPE=SLATER  BETA=1.0  NGEM=6

 Optimizing Gaussian exponents for each gem_beta

 Geminal optimization for beta= 1.0000
 Weight function:   m=0, omega= 1.4646

 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000
 Convergence reached after   2 iterations. Final gradient= 8.62D-16, Step= 4.33D-06, Delta= 1.28D-09

 Alpha:                 0.19532     0.81920     2.85917     9.50073    35.69989   197.79328
 Coeff:                 0.27070     0.30552     0.18297     0.10986     0.06810     0.04224

 Basis F12-ABS           EwMin=  1.18E-05  EwMax=  1.78E+02  EwRatio=  6.62E-08
Basis F12-CABS          EwMin=  4.42E-08  EwMax=  1.00E+00  EwRatio=  1.18E-05

 Symmetry-adapted CABS vectors are used:191105

 Coulomb and exchange operators available. No transformation done.

 TOO MANY P-SPACE CONFIGURATIONS FOR THRESHOLD     10.00  THRESHOLD WILL BE REDUCED TO      7.50

 TOO MANY P-SPACE CONFIGURATIONS FOR THRESHOLD      7.50  THRESHOLD WILL BE REDUCED TO      5.62

 TOO MANY P-SPACE CONFIGURATIONS FOR THRESHOLD      5.62  THRESHOLD WILL BE REDUCED TO      4.22

 TOO MANY P-SPACE CONFIGURATIONS FOR THRESHOLD      4.22  THRESHOLD WILL BE REDUCED TO      3.16

 TOO MANY P-SPACE CONFIGURATIONS FOR THRESHOLD      3.16  THRESHOLD WILL BE REDUCED TO      2.37

 TOO MANY P-SPACE CONFIGURATIONS FOR THRESHOLD      2.37  THRESHOLD WILL BE REDUCED TO      1.78

 TOO MANY P-SPACE CONFIGURATIONS FOR THRESHOLD      1.78  THRESHOLD WILL BE REDUCED TO      1.33

 TOO MANY P-SPACE CONFIGURATIONS FOR THRESHOLD      1.33  THRESHOLD WILL BE REDUCED TO      1.00

 TOO MANY P-SPACE CONFIGURATIONS FOR THRESHOLD      1.00  THRESHOLD WILL BE REDUCED TO      0.75
 ? Error
 ? ERROR SELECTING P-SPACE
 ? The problem occurs in selp

 GLOBAL ERROR fehler on processor   0

I used pspace,10 cause before there was other error at some different geometry suggesting to increase primary configuration
space by increasing pspace parameter. Anyone found solution for similar problems ? Thanks in advance.    

Best wishes
Jacek 

Jacek Klos, Research Assistant Professor
Department of Chemistry
University of Maryland
College Park, MD 20742