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Re: disable SOSCF during MCSCF

Alex Granovsky
gran@classic.chem.msu.su


Hi Jonas,

extras from the documentation:

           --- the next four choose the orbital optimizer ---

          FOCAS  = a flag to select a method with a first order
                   convergence rate.  (default=.FALSE.)

          SOSCF  = a flag selecting an approximately second order
                   convergence method.  (default=.TRUE.)

          FULLNR = a flag selecting a second order method, with an
                   exact orbital hessian.  (default=.FALSE.)

          QUAD   = a flag to pick a fully quadratic (orbital and
                   CI coefficient) optimization method, which is
                   applicable to FORS or non-FORS wavefunctions.
                   QUAD may not be used with state-averaging.
                   (default = .FALSE.)

Extras from code:

C     IF NO CONVERGER WAS SELECTED, PICK THE DEFAULT

      IF( .NOT.FOCAS   .AND.  .NOT.SOSCF .AND.
     *    .NOT.FULLNR  .AND.  .NOT.QUD) SOSCF=.TRUE.

Hope this helps.

regards,
Alex Granovsky


On Mon Nov 29 '10 11:47pm, Jonas Baltrusaitis wrote
---------------------------------------------------
>I am running MCSCF and getting problems with SOSCF scaling (convergence). After increasing accuracy I tried disabling SOSCF whatsoever but, oddly enough, it's still there. That is, with $MCSCF method=dm2 cistep=guga   SOSCF=.f.  CASHFT=1.0 CASDII=0.01
>  MICIT=5 maxit=100 $END

>still generates the mess below. So how do I disable it? In $SCF?

>Jonas

>23   -1898.929485282      -0.000003236  0.000979 1.660E-01  1   0.0000
>  24   -1898.929444608       0.000040674  0.001429 4.605E-02  1   0.0000
>       SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF=    0.308170
>       SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX=   13.037776
>  25   -1898.929972943      -0.000528335  0.002073 2.007E-01  1   0.0000
>       SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX=    0.661176
>  26   -1898.930779868      -0.000806925  0.003206 1.965E-01  1   0.0000
>       SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX=    0.275821
>  27   -1898.931303191      -0.000523323  0.003795 4.028E-01  1   0.0000
>       SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX=    0.699305
>  28   -1898.932019079      -0.000715888  0.005509 2.924E-01  1   0.0000
>       SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX=    0.380564
>  29   -1898.931713356       0.000305723  0.005364 2.729E-01  1   0.0000
>


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