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Re: GU: IFREEZ using
> Hi,
> I am looking for examples of using IFREEZ command in RUNTYP
> OPTIMIZE to keep one or more variables constant while optimizing
> all others. The INPUT.DOC and REFERENCE.DOC files treat this option
> shortly and there is no example of using this command among bench and
> example files. Any comment and/or example input files using IFREEZ
> would be appreciated.
>
> Stanislaw Kucharski
>
Dear Dr. Kucharski,
I can show you one of my examples as follows. This is the data of
the optimization job at the singlet excited pi-pi* state of formamide.
This optimization job is carried out keeping Cs symmetry(i.e. keeping
planar geometry). "IFREEZ(1)=10,11,12" in $STATPT means 10th, 11th
and 12th internal coordinates, in this case, these are dihedral angles
(3,4,1,2,3, 3,5,2,1,3, and 3,6,1,2,3, in IZMAT(1)), are freezed during
optimization.
=====from here=====
$CONTRL SCFTYP=MCSCF, RUNTYP=OPTIMIZE, EXETYP=RUN, IREST=0, ICHARG=0,
MULT=1, UNITS=HINT, TIMLIM=10000.0
NPRINT=0, NZVAR=12, MAXIT=100, NOSYM=0, $END
$ZMAT IZMAT(1)= 1,1,2, 1,1,3, 1,1,4, 1,2,5, 1,1,6,
2,2,1,3, 2,2,1,4, 2,1,2,5, 2,2,1,6,
3,4,1,2,3, 3,5,2,1,3, 3,6,1,2,3,
$END
$STATPT METHOD=BAKER, NSTEP=30, HESS=GUESS, OPTTOL=0.0005,
IFREEZ(1)=10,11,12, $END
$FORCE METHOD=NUMERIC, NVIB=2, VIBSIZ=0.01, $END
$GUESS GUESS=MOREAD, NORDER=0, NORB=33, IORDER(1)=0, $END
$SCF EXTRAP=.TRUE., DAMP=.FALSE.,
NCONV=7, NPAIR=0, NCO=0, NSETO=0, NO(1)=0, $END
$CIINP NPFLG(1)=0,0,0,0,0,0,0,0,0, NRNFG(1)=1,1,1,1,1,1,1, $END
$DRT GROUP=CS, FORS=.TRUE., IEXCIT=8,
NMCC=8, NDOC=4, NVAL=4, NFZV=17, $END
$MCSCF METHOD=DM2, MAXIT=50, MICIT=5, ACURCY=1.0E-5, DAMP=0.0, $END
$TRNSFM MCTRAN=0, NCORB=0, NORB=33, NVAL=33, CUTOFF=5.0D-09, $END
$GUGDIA NSTATE=2, PRTTOL=0.05, ITERMX=50, CVGTOL=1.0E-5, $END
$GUGDM NFLGDM(1)=0,1,0, IROOT=2, $END
$GUGDM2 WSTATE(1)=0.0,1.0,0.0, $END
$DATA
FORMAMIDE <--> C-HYDOXYIMINE ### FORMAMIDE(PI-PI*/CS); D95V ###
CS 0
CARBON 6. LC 0.0000000 0.00000 0.00000 + O J I
1 DZV
NITROGEN 7. TCT 1.36967 90.00000 0.00000 + 1 I J
1 DZV
OXYGEN 8. TCT 1.43270 111.3684 0.00000 + 1 2 I
1 DZV
HYDROGEN 1. TCT 2.03028 25.9179 0.00000 + 1 2 3
1 DZV
HYDROGEN 1. TCT 0.99625 123.2319 180.00000 + 2 1 3
1 DZV
HYDROGEN 1. TCT 1.06721 123.6787 180.00000 + 1 2 3
1 DZV
$END
$VEC
1 1 8.52232138E-06 1.03146522E-04-2.28928481E-04-8.74486613E-05-1.76916893E-05
(Omitted for space)
33 7-8.45623492E-02 1.88065430E-01-1.08815404E+00
....................................
$END
+----------------------------------------------------------+
+ Hidetsugu Tanaka, D.Sc. +
+ Computational Science Laboratory, +
+ Mitsui Petrochemical Industries, Ltd. +
+ 6-1-2, Waki, Waki-cho, Kuga-gun, Yamaguchi, 740, JAPAN +
+ Tel:81-8275-3-9215, Fax:81-8275-3-8870 +
+ e-mail:tanaka@mipec.co.jp +
+----------------------------------------------------------+