[molpro-user] RHF not converged.

[Andy May]

Son,

Convergence is reached with Molpro 2012.1 due to improvements to the 
program, but you are using an older version of Molpro which explains why 
I didn't see the problem.

Best wishes,

Andy

On 16/01/13 09:39, sonvinh.nguyen at chem.kuleuven.be wrote:
>
> Dear Andy May,
>
> Thank you for your help.
> Please get the output file in the attachment and please tell me what I
> went wrong.
> Best regards,
>
> Son Nguyen
>
>
>
> On Wed, 16 Jan 2013, Andy May wrote:
>
>> 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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>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>