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Re^2: Problems with SA-MCSCF Geometry optimization

lello
raffaele.borrelli@unito.it


Hi,
I have attached the input.


On Wed May 15 '13 11:31pm, Alex Granovsky wrote
-----------------------------------------------
>Hello,

>could you please send me your input file?

>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
>>
>>
>>Thanks in advance,
>>Lello

This message contains the 1832 kb attachment
[ cas-S0-sa.inp ]


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