[molpro-user] CI VECTOR FOR STATE 1 DOES NOT OVERLAP SUFFICIENTLY WITH REFERENCE VECTORS

Tue Sep 16 15:13:49 BST 2014

dear molpro users

i´m running a dissociation of an aluminium dimer with a do loop on the
interatomic distance, with several methods(didactical purpose).
all of them run fine exept the MRCI, the calculation ends with the error
message (see below).
I´ve already tried to set NSTATI with differents values, but then the
number of state (any number bigger than one) is too high in respect to the
configuration.
i´ve tried to remove some of the cards in the wf block (like OCC or CLOSED)
as well as change the active space
i´ve also tried to change the type of molecular orbital dump from where to
read (see below that the molecular orbital read are RHF type).
since the starting distance is very small (0.5 angstrom) i´ve tried a
single point calculation around the eq.point(2.5 ang.) but it doesn´t work
neither.
Does anyone have suggestion??
please find the input pasted on the very bottom of the file.
Thankyou all
Best regards
Bruno

_____________________________________________________ERROR_LOG____________________________________________________________________

1PROGRAM * CI (Multireference internally contracted CI)

Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.00D-06

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   4   Triplet
 Number of electrons:                 26
 Maximum number of shells:             3
 Maximum number of spin couplings:     9

 Reference space:        1 conf        1 CSFs
 N elec internal:        6 conf        6 CSFs
 N-1 el internal:       14 conf       22 CSFs
 N-2 el internal:        8 conf       28 CSFs

 Number of electrons in valence space:                      6
 Maximum number of open shell orbitals in reference space:  2
 Maximum number of open shell orbitals in internal spaces:  6

 Number of core orbitals:          10 (   3   1   1   0   3   1   1   0 )
 Number of closed-shell orbitals:   2 (   2   0   0   0   0   0   0   0 )
 Number of active  orbitals:        2 (   0   1   1   0   0   0   0   0 )
 Number of external orbitals:      86 (  16  10  10   5  18  11  11   5 )

 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state
1.4)

 Integral transformation finished. Total CPU:   0.02 sec, npass=  1  Memory
used:   0.08 MW

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy
   1        -463.43084672

 Number of blocks in overlap matrix:    13   Smallest eigenvalue:  0.10D+01
 Number of N-2 electron functions:      13
 Number of N-1 electron functions:      22

 Number of internal configurations:                    1
 Number of singly external configurations:           236
 Number of doubly external configurations:          6325
 Total number of contracted configurations:         6562
 Total number of uncontracted configurations:      14009

 Diagonal Coupling coefficients finished.               Storage:    1741
words, CPU-Time:      0.00 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:   10147
words, CPU-time:      0.00 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY
CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -463.43084672
-0.00000000    -0.09910515  0.35D-01  0.30D-01     0.05
    2     1     1     1.06549874    -0.09889013  -463.52973685
-0.09889013    -0.00230508  0.81D-03  0.81D-03     0.08
    3     1     1     1.07251197    -0.10168716  -463.53253388
-0.00279703    -0.00014518  0.45D-04  0.74D-04     0.12
    4     1     1     1.07466868    -0.10186153  -463.53270825
-0.00017437    -0.00001818  0.14D-04  0.94D-05     0.16
    5     1     1     1.07549802    -0.10188601  -463.53273273
-0.00002449    -0.00000556  0.12D-04  0.20D-05     0.19
    6     1     1     1.07694889    -0.10191157  -463.53275829
-0.00002556    -0.00002776  0.67D-04  0.78D-05     0.23

 Requested states
   1-  1     1

 Current NROOT
   1-  1     1

 CI VECTOR FOR STATE 1 DOES NOT OVERLAP SUFFICIENTLY WITH REFERENCE VECTORS

 It may help to increase NSTATI, e.g., use OPTION,NSTATI=2

 Rotated S(REF|INT)
                   1
         1     0.0250984
 ? Error
 ? Insufficient overlap
 ? The problem occurs in cihdia
____________________________________________________________INPUT_______________________________________________________________

  ***Al dimer dissociation curve

  memory, 5000, m
  gprint, orbital=20,basis,civector

  do,i=1,75

  r=0.5+(i-1)*0.05;

  angstrom

  geometry={
  Al1
  Al2     Al1 r
  }

  basis = avtz

{rhf;
!HF Method
  occ,5,2,2,0,3,1,1,0;
  closed,5,1,1,0,3,1,1,0;
  wf,26,4,2;
  save,2100.2
  }

  e_al2-hf-z3(i)=energy

{mcscf;
!MCSCF Method
  occ,5,2,2,0,3,1,1,0;
  closed,3,1,1,0,3,1,1,0;
  wf,26,4,2;
  }

  e_al2-mcscf-z3(i)=energy

{uccsd(t),nocheck;
! UCCSD(t) Method
  occ,5,2,2,0,3,1,1,0;
  closed,5,1,1,0,3,1,1,0;
  wf,26,4,2;
  orbit,2100.2
  }

  e_al2-ccsdt-z3(i)=energy

{ci;
! MRCI Method
  occ,5,2,2,0,3,1,1,0;
  wf,26,4,2;
  orbit,2100.2
  }

  e_al2-mrci-z3(i)=energy

  rr(i)=r

  enddo
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