[molpro-user] RHF not converged.

[Andy May]

Son,

I ran the input you included and saw no such problems, can you send me 
the full output file to compare?

The calculation took quite some time; I would recommend to take the 
advice of Benj regarding a smaller basis set.

Best wishes,

Andy

On 15/01/13 13:58, sonvinh.nguyen at chem.kuleuven.be wrote:
>
>
> 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
>
>
>
>
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