Alex Granovsky
gran@classic.chem.msu.su
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
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>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
>