[molpro-user] Queries

[arun12 at barc.gov.in]

I am facing some problems when running molpro2006.1
> (i) Convergence problem with some actinide and lanthanide compounds like,
> For the geometry optimization of a three atom system (AmS2-) using HF-SCF in 
> high spin as well as low spin 
> 
> Geometry optimization using default procedure for command HF-SCF
> 
>  Geometry written to block  1 of record 700
> 
>  Making model hessian for cartesian coordinates
> 
>  Quadratic Steepest Descent - Minimum Search
> 
>  Optimization point  1
> 
>  Variable                      Last           Current        Next           
> Gradient       Hessian
>  E(HF-SCF000) / Hartree      0.00000000  -786.07170469     0.00000000
>  GX1 / ANGSTROM              0.00000000    -0.28237900    -0.17794570    -
> 8.52267979     0.00000000
>  GY1 / ANGSTROM              0.00000000    -1.63299300    -1.58951089    -
> 3.46660620     0.00000000
>  GZ1 / ANGSTROM              0.00000000    -0.18764000    -0.22475434     
> 3.02556565     0.00000000
>  GX2 / ANGSTROM              0.00000000    -0.65654100    -0.58682574    -
> 5.43713165     0.00000000
>  GY2 / ANGSTROM              0.00000000     1.68761100     1.69803134    -
> 0.71752099     0.00000000
>  GZ2 / ANGSTROM              0.00000000    -0.17947300    -0.20358098     
> 1.87678361     0.00000000
>  GX3 / ANGSTROM              0.00000000     1.39969500     1.22554645    
> 13.95981144     0.15425278
>  GY3 / ANGSTROM              0.00000000     0.23933700     0.18543455     
> 4.18412718     1.36302991
>  GZ3 / ANGSTROM              0.00000000    -0.82750400    -0.76628168    -
> 4.90234926     1.56202854
>  Convergence:                0.00000000  (line search)     0.45000023    
> 10.09360784  (total)
>  ? Error
>  ? No convergence
>  ? The problem occurs in rhfpro
> 
>  GA ERROR fehler on processor   0
> 
> Anyone please give some suggestion to solve the problem.
> 
> A Bhattacharyya
> Radiochemistry Division,
> Bhabha Atomic Research Centre
> Mumbai,
> India


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