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Re^3: Problems with SA-MCSCF Geometry optimization

Alex Granovsky
gran@classic.chem.msu.su


Dear Lello,

we have fixed the problem. Attached please find a sample input and
output files. You need to update to the latest Firefly v. 8.0.0 RC
build # 7697 binaries (I have updated them today).

Kind regards,
Alex Granovsky

On Thu May 16 '13 8:56am, lello wrote
-------------------------------------
>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 2840 kb attachment
[ sa-casscf-pcm_gradient.rar ] gradients for PCM/SA-CASSCF job


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