lello
raffaele.borrelli@unito.it
Lello
On Mon May 20 '13 1:40pm, Alex Granovsky wrote
----------------------------------------------
>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