lello
raffaele.borrelli@unito.it
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