[molpro-user] FCI problem

[Constantine Koukounas]

Dear molro-list,
while trying to perform a FCI calculation on the 1st excited, 3P, state of
Mg, I get the following error message

 **********************************************************************************************************************************
1PROGRAM * RHF-SCF (OPEN SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:       7+    5-    SPACE SYMMETRY=2    SPIN
SYMMETRY=Triplet
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:       80
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                 -0.30 (CLOSED) -0.00 (OPEN)

 Number of closed-shell orbitals:    5 (   3   1   1   0 )
 Number of opne-shell orbitals:      2 (   1   1   0   0 )



 Orbital guess generated from atomic densities.  Occupancy:    4   1   1   0
 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.      
     DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -198.05567447    133.529549  
0.000000   0.000000   0.000000    0
    2      0.000D+00      0.806D-01      -199.48301531    162.506582  
0.000000   0.000000  -0.000000    1
    3      0.273D+00      0.159D-01      -199.54312854    159.067812  
0.000000   0.000000   0.000000    2
    4      0.343D-01      0.195D-02      -199.54783964    158.568880  
0.000000   0.000000  -0.000000    1
    5      0.588D-02      0.579D-03      -199.54855726    158.424455  
0.000000   0.000000  -0.000000    2
    6      0.262D-02      0.108D-03      -199.54860053    158.399063  
0.000000   0.000000  -0.000000    3
    7      0.597D-03      0.222D-04      -199.54860367    158.401957  
0.000000   0.000000  -0.000000    4
    8      0.116D-03      0.688D-05      -199.54860395    158.405163  
0.000000   0.000000  -0.000000    5
    9      0.343D-04      0.101D-05      -199.54860395    158.405772  
0.000000   0.000000  -0.000000    6
   10      0.798D-05      0.207D-06      -199.54860395    158.405785  
0.000000   0.000000  -0.000000    0

 Final alpha occupancy:   4   2   1   0
 Final beta  occupancy:   3   1   1   0

 !RHF STATE 1.2 ENERGY               -199.54860395
 Nuclear energy                         0.00000000
 One-electron energy                 -278.75149652
 Two-electron energy                   79.20289257
 Virial quotient                       -0.99998077
 !RHF STATE 1.2 DIPOLE MOMENTS:         0.00000000     0.00000000   
-0.00000000

 **********************************************************************************************************************************

1PROGRAM * FCI (Full CI)     Author: P.J. Knowles, 1984

 ***  Initialisation ***

 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state
1.2)

 Frozen orbitals:              5( 3 1 1 0 0 0 0 0)
 Active orbitals:             90(33222213 0 0 0 0)
 Active electrons:             2
 Spin quantum number:          1.0
 Orbital pairs:                  1158    1012    1012     913       0     
 0       0       0
 Strings:                        1068    1012    1012     913       0     
 0       0       0
                                    1       0       0       0       0     
 0       0       0
 Determinants:                   1068    1012    1012     913       0     
 0       0       0
 Load integrals     4.4
 Transform integrals     8.1
 Core energy:                   -198.830213096490
 Storage for integrals:       4239111     Remaining memory 125735564
 Run Hamiltonian processor DAVIDSON
 Symmetry:                   2
 Trial vector:                  0.00
 Result vector:                 0.00
 Maximum iterations:           35
 Convergence threshold:         0.0000100
 RHS vector:                    0.00
 Hamiltonian shift:             0.0000000
 Output threshold:              0.0500000
 Options:                        0
 Number of roots:             1
0Hamiltonian diagonaliser entered at time     28.24
0Initial configuration generated:
       1      1.0000000   -199.5486040

 It  Tr    CPU  Convergence   Energy       Pop     dE(next)


 ERROR EXIT
 CURRENT STACK:      MAIN


Does anybody have any idea of what might be going wrong?
I have to add that the same calculation on the ground state, 1S,  of Mg
proceeds with any problem at all.

Thank you,
Constantine

-- 
Constantine Koukounas
National and Kapodistrian University of Athens
Department of Chemistry
Laboratory of Physical Chemistry
PO Box 64004, 157 10 Zografou
Athens-Greece
---
tel	:+(30210)7274551, 7274569
fax	:+(30210)7274752
e-mail	:kkoukoun at chem.uoa.gr