[molpro-user] Error in CI calculation.

[Wang Mingwei]

Hello everyone,

I have met following same error several times when I do a CI calculation for
the state of the highest spin multiplicities for different molecules:

 Number of core orbitals:          28 (   9   5   9   5 )
 Number of active  orbitals:       10 (   5   0   5   0 )
 Number of external orbitals:     338 ( 114  72  97  55 )

 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state
1.3)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy
   1       -2462.39035181
..................
...............
  ITER. STATE  ROOT      NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY
CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000 -2462.39035181
0.00000000    -0.10178291  0.00D+00  0.19D+00     1.32
    2     1     1     1.31183661    -0.12878874 -2462.51914055    -
0.12878874    -0.02840665  0.24D-02  0.20D+00    35.64

 NO VECTOR OF INTERNAL CI OVERLAPS SUFFICIENTLY WITH REFERENCE VECTOR 1.
INCREASE NSTATI!

 OVERLAP BETWEEN INITIAL AND PRESENT VECTORS
                   1
         1     0.0602475
 ovmax=   6.02475161923600D-002   ovref=   6.02475161923600D-002

 ERROR EXIT
 CURRENT STACK:      CIPRO  MAIN
And the following is the corresponding input file:
 ***,MnOMnO
 memory,250,m
 gprint,orbital,basis
 geomtyp=xyz
 geometry={
 x,y
 4
 This is geometry input for MnOMnO with an xyz file
 Mn  0.000000   -1.791410   -0.037003
 O   1.369376    0.000000    0.115635
 O  -1.369376    0.000000    0.115635
 Mn  0.000000    1.791410   -0.037003}

 basis={spdf,Mn,Bauschlicher-ANO;
        spd,O,6-311G*}

 dkroll=1

 rhf
 closed,12,5,11,5;
 wf,66,1,0
 orbprint,5

 multi
 occ,14,5,14,5;
 core,9,5,9,5;
 wf,66,3,10;
 maxiter,50

 mrci
 occ,14,5,14,5;
 core,9,5,9,5;
 wf,66,3,10;
 option,maxiti=500

 mrci
 occ,14,5,14,5;
 core,9,5,9,5;
 wf,66,1,0;
 option,maxiti=500

My question is why such error occurs and how I could avoid such  error.
Thanks.
mingwei
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