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Re: Problems with SA-MCSCF Geometry optimization

Alex Granovsky
gran@classic.chem.msu.su

Hello,

Kind regards,
Alex Granovsky

On Wed May 15 '13 10:55pm, lello wrote
--------------------------------------
>Dear all,

>I am trying to perform a SA-MCSCF geometry optimization
>of the ground state of a system, and I have the following behaviour
>of the energy of the target state:

> NSERCH=  0     ENERGY= -915.9734212   RMS GRAD = 0.0095239
>  NSERCH=  1     ENERGY= -915.9501045   RMS GRAD = 0.0196205
>  NSERCH=  2     ENERGY= -915.9576756   RMS GRAD = 0.0058206
>  NSERCH=  3     ENERGY= -915.9634734   RMS GRAD = 0.0091716
>  NSERCH=  4     ENERGY= -915.9626773   RMS GRAD = 0.0056877
>  NSERCH=  5     ENERGY= -915.9597202   RMS GRAD = 0.0036023
>  NSERCH=  6     ENERGY= -915.9586388   RMS GRAD = 0.0022706
>  NSERCH=  7     ENERGY= -915.9581777   RMS GRAD = 0.0020863
>  NSERCH=  8     ENERGY= -915.9575078   RMS GRAD = 0.0033306
>  NSERCH=  9     ENERGY= -915.9566032   RMS GRAD = 0.0036036
>  NSERCH= 10     ENERGY= -915.9559209   RMS GRAD = 0.0035010
>...
>-----
>As you can see the first point is quite low in energy but after that
>the energy increase a lot. I have let the optimization run for more than 100 cycles but the energy is always high and never reaches
>that of the first point.
>I have observed this behaviour in a several
>cases. Is it just a problem of coordinate choice for the optimization
>or am I doing something wrong?
>Below is my input:

> \$CONTRL SCFTYP=MCSCF RUNTYP=OPTIMIZE MAXIT=120
>         D5=.T. FSTINT=.T. GENCON=.T. ICHARG=1 MULT=2 INTTYP=HONDO
>         ICUT=11   ITOL=20 \$END
> \$SCF DIRSCF=.TRUE. \$END
> \$SYSTEM TIMLIM=1000000 MEMORY=100000000 KDIAG=0 NOJAC=100 \$END
> \$P2P P2P=.T. DLB=.T. \$END
> \$TRANS MPTRAN=2 DIRTRF=.T. AOINTS=DIST ALTPAR=.T. MODE=112 \$END
> \$BASIS EXTFIL=.T. GBASIS=cc-pVDZ \$END
> \$MCSCF CISTEP=ALDET SOSCF=.T.  NUMFO=6 MAXIT=100 ACURCY=1.0E-7 \$END
> \$MCSCF NTRACK=2 ISTATE=1 \$END
> \$MCSCF NPFLG(9)=1 \$END
> \$DET NCORE=66 NACT=4 NELS=3 NSTATE=4 ITERMX=400
>     WSTATE(1)=1.0,1.0 CVGTOL=1.0E-7 \$END
> \$PCM SOLVNT=METHYCL \$END
> \$STATPT NSTEP=200 METHOD=GDIIS OPTTOL=0.0015 NPRT=1 NPUN=2 \$END
>
>