[molpro-user] pspace

[liuxj at iccas.ac.cn]

Dear all
I use pspace card to approach sa-mcscf convergency,but failed 

part of input:
multi;occ,7,1;wf,8,1,0;state,3;lquant,0,1,2;pspace,0.1;wf,8,2,0;state,2;lqua
nt,1,2;noextra
print,micro,pspace 

and the output said: 

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


Number of closed-shell orbitals:  1 (  1  0 )
Number of active  orbitals:       7 (  6  1 )
Number of external orbitals:    164 (103 61 )

State symmetry 1

 State symmetry 1:     Projection for operator LZ       squared   value = 0
1 2


Number of electrons:  6    Spin symmetry=Singlet     Space symmetry=1
Number of states:     3
Number of CSFs:     280 (    625 determinants,   1225 intermediate states)

State symmetry 2

 State symmetry 2:     Projection for operator LZ       squared   value = 1
2

Number of electrons:  6    Spin symmetry=Singlet     Space symmetry=2
Number of states:     2
Number of CSFs:     210 (    600 determinants,   1225 intermediate states)

Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state
1.1)

Wavefunction dump at record             2140.2

Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02
(step length)

Weight factors for state symmetry  1:    0.20000   0.20000   0.20000
Weight factors for state symmetry  2:    0.20000   0.20000

Number of orbital rotations      788     (   6 Core/Active  103
Core/Virtual   0 Active/Active  679 Active/Virtual)
Total number of variables   =   3863


** WVFN ****  START OF ITERATION  1 AT TIME     0.03

Entering internal optimisation at time    10.05

           Time  Orb. grad.   Orb. change   CI gradient    CI change       
Energy      DIIS


P-Space Configurations for state symmetry 1 selected with threshold     
0.10

 Nr    Energy    Occupancy

  1    -9.327    2220000
  2    -9.327    2200002
  3    -9.293    22+00-0
  4    -9.293    22-00+0
  5    -9.292    22+-000
  6    -9.292    22-+000

Not enough symmetry adapted P-space configurations. Threshold increased to 
0.50

P-Space Configurations for state symmetry 1 selected with threshold     
0.50

 Nr    Energy    Occupancy

  1    -9.327    2220000
  2    -9.327    2200002
  3    -9.293    22+00-0
  4    -9.293    22-00+0
  5    -9.292    22+-000
  6    -9.292    22-+000
  7    -9.170    22+0-00
  8    -9.170    22-0+00
  9    -9.014    2+-0002
 10    -9.014    2-+0002
 11    -8.938    2200020
 12    -8.916    220+0-0
 13    -8.916    220-0+0
 14    -8.882    2202000
 15    -8.876    2+2-000
 16    -8.876    2-2+000
 17    -8.876    2+0-002
 18    -8.876    2-0+002
 19    -8.868    2+200-0
 20    -8.868    2-200+0
....... 


 NOT ENOUGH SYMMETRY ADAPTED P-SPACE CONFIGURATIONS FOUND. LAST TRESHOLD
TRIED:    1.30

Eigenvalues of symmetry matrix

ERROR EXIT
CURRENT STACK:      MAIN


How can I make this kind of calculation converged? I tried increased pspace
thesh, but it does not work. 

any advices are welcome! 

Liu Xiaojun
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