[molpro-user] RHF not converged.

[sonvinh.nguyen at chem.kuleuven.be]

Dear MOLPRO-users,

Recently, I made a calculation for obtaining CCSD(T)/aug-cc-pVDZ single 
point energies, which is used QCISD/6-311G(d,p) geometrical parameters.
I had tried many time to run this job but all the time I got the result is 
"?Error: RHF not converged. This error exit can be avoided using the 
IGNORE_ERROR option on the ORBITAL directive".
I did try to change or add more option on ORBITAL, LEVEL SHIFT, ... but 
still got the same problem.
I am a new user for molpro program so I hope that someone could help me to 
solve this problem.
I attached the input file and a part of result as below.

Thank you so much,

Son Nguyen

Here is input file:

  ***,cis1OHiso ccsdt  QCISD/6-311G(d,p) geom
  memory,600,m

  geomtyp=xyz
  geometry={
  15
  cis1OHiso    ccsdt  QCISD/6-311G(d,p) geom
  C          0.787681   -0.736326    0.584691
  H          1.457669   -0.474316    1.411534
  C          0.002225    0.479752    0.160925
  C         -1.367790    0.439834   -0.128398
  O          1.646041   -1.194947   -0.462415
  C          0.807295    1.737448   -0.036127
  H          1.211558    2.095019    0.922264
  H          1.664709    1.535574   -0.690494
  H          0.207501    2.540330   -0.477200
  H         -1.815745    1.378168   -0.459081
  C         -2.220261   -0.656533   -0.034566
  H         -1.879846   -1.637782    0.280575
  H         -3.270988   -0.554882   -0.286087
  H          0.127919   -1.540934    0.931884
  H          1.073991   -1.366648   -1.213223
  }

  basis=avdz
  {hf;wf,47,1,1;}
  {uccsd(t);}

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


  NUMBER OF ELECTRONS:      24+   23-    SPACE SYMMETRY=1    SPIN 
SYMMETRY=Doublet
  CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
  MAX. NUMBER OF ITERATIONS:       60
  INTERPOLATION TYPE:            DIIS
  INTERPOLATION STEPS:              2 (START)      1 (STEP)
  LEVEL SHIFTS:                 -0.30 (CLOSED)  0.00 (OPEN)


  Number of core orbitals:           6 (   6 )
  Number of closed-shell orbitals:  17 (  17 )
  Number of active  orbitals:        1 (   1 )
  Number of external orbitals:     195 ( 195 )

  Memory could be reduced to 249.0 Mword without degradation in triples

  Number of N-1 electron functions:              35
  Number of N-2 electron functions:             595
  Number of singly external CSFs:              6860
  Number of doubly external CSFs:          17278086
  Total number of CSFs:                    17284946

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

  ?Error: RHF not converged. This error exit can be avoided using the 
IGNORE_ERROR option on the ORBITAL directive