MOLPRO

42 GEOMETRY OPTIMIZATION (OPTG) 309
42.1.8 Miscellaneous options:
VARSAVE
NONUC
DEBUG
PRINT=iprint
SAVEXYZ[=file]
SAVEACT[=file]
SAVEGRD[=file]
APPEND
REWIND
Save Cartesian gradients in variables GRADX, GRADY, GRADZ.
Do not compute gradients at lattice points.
Set debug print options.
Print option for optimization.
Save the optimized coordinates in an xyz-file. One file is written for
each step. The filename is file nn.xyz, where nn is the iteration number.
For the final geometry, nn is omitted. If filename is not given,
file is taken to be the root name of the input, i.e. test.inp creates
test 1.xyz in the first iteration and test.xyz for the converged
geometry. By default, the xyz information is written to the log file in
each step.
Save optimized variables in each step. The file name is file.act. If
file is not given the root name of the input is used. The file can be read
later using the READVAR command or copied into new input.
Write in each step the Cartesian coordinates and gradients. The file
name is file.grd. If file is not given, the root name of the input
appended by .grd is used.
(logical). If given, existing SAVEACT and/or SAVEGRD files are appended.
(logical). If given, the SAVEACT and/or SAVEGRD files are rewound
at each step, i.e. only the last geometry or gradient is saved, previous
values are overwritten.
42.2 Directives for OPTG
An alternative way to specify options is to use directives, as described in this section. In some
cases this allows more detailed specifications than with the options on the OPTG command. In
particular, directives ACTIVE or INACTICE can be used to define the optimization space in
more detail.
42.2.1 Selecting the optimization method (METHOD)
METHOD,key;
key defines the optimization method.
For minimization the following options are valid for key:
RF
AH
DIIS
Rational Function method (default).
Augmented Hessian method. This is similar to RF algorithm but uses
a more sophisticated step restriction algorithm.
Pulay’s Geometry DIIS method. As an an additional option you may
add the number of geometries to be used in GDIIS interpolation (default
5) and the interpolation type (i.e. the subspace in which the
GDIIS interpolation is made.
METHOD,DIIS, number, type