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This group defines the parameters for a
non-gradient
optimization
of exponents
or
the
geometry. The TRUDGE
package is a modified version of the same code from Michel Dupuis' HONDO 7.0
system, originally written by H.F.King. Presently the program allows for the
optimization of 10 parameters.
Exponent optimization works only for uncontracted primitives, without enforcing
any constraints. Two non-symmetry equivalent H atoms would have their p function
exponents optimized separately, and so would two symmetry
equivalent atoms! A clear case of GIGO.
Geometry
optimization
works
only
in HINT
internal
coordinates (see $CONTRL
and $DATA groups). The total energy of all types of SCF wavefunctions can be
optimized, although this would be extremely stupid as gradient methods are far
more efficient. The
main
utility
is
for
open
shell
MP2 or
CI geometry
optimizations,
which
may
not
be
done
in any
other
way with
GAMESS. If your run
requires NOSYM=1 in $CONTRL, you must be sure to use only C1 symmetry in the $DATA
group.
OPTMIZ = a flag to select optimization of either geometry or exponents of
primitive gaussian functions.
= BASIS for basis set optimization.
= GEOMETRY for geometry optimization (default). This means minima search only,
there is no saddle
point capability.
NPAR = number of parameters to be optimized.
IEX = defines the parameters to be optimized.
If
OPTMIZ=BASIS,
IEX
declares
the
serial
number
of the
Gaussian
primitives for
which
the
exponents
will be
optimized
(von welcher Gaußfunktion).
If OPTMIZ=GEOMETRY, IEX define the pointers to the HINT internal
coordinates which will be optimized. (Note that not all internal coordinates
have to be optimized.) The pointers to the internal coordinates are defined as:
(the number of atom on the input list)*10 + (the number of internal coordinate
for that atom). For each atom, the HINT internal coordinates are numbered as 1,
2, and 3 for BOND, ALPHA, and BETA, respectively.
P = Defines the initial values of the parameters to be optimized. You can
use this to reset values given in $DATA. If omitted, the $DATA values are used.
If given here, geometric data must be in Angstroms and degrees.
A complete example is a TCSCF multireference 6-31G geometry optimization for
methylene,
$CONTRL SCFTYP=GVB CITYP=GUGA RUNTYP=TRUDGE COORD=HINT $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$DATA
Methylene TCSCF+CISD geometry optimization
Cnv 2
C 6. LC 0.00 0.0 0.00 - O K
H 1. PCC 1.00 53. 0.00 + O K I
$END
$SCF NCO=3 NPAIR=1 $END
$TRUDGE OPTMIZ=GEOMETRY NPAR=2
IEX(1)=21,22 P(1)=1.08 $END
$CIDRT GROUP=C2V SOCI=.TRUE. NFZC=1 NDOC=3 NVAL=1
NEXT=-1 $END
using GVB-PP(1), or TCSCF orbitals in the CI. The starting bond length is
reset to 1.09, while the initial angle will be 106 (twice 53). Result after 17
steps is R=1.1283056, half-angle=51.83377, with a CI energy of
-38.9407538472
Note that you may optimize the geometry for an excited CI state, just specify
$GUGDIA NSTATE=5 $END
$GUGDM IROOT=3 $END
to find the equilibrium geometry of the third state (of five total states) of
the symmetry implied by your $CIDRT.
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