Obviously a level of theory, basis set, and starting molecular geometry must be specified to begin a geometry optimization or transition-structure search. These aspects are described elsewhere in this manual, and this section describes job-control variables specific to optimizations.
The job controls for geometry optimization have the general rem variable pattern, GEOM_OPT. These are the original rem variables used within the Optimize driver, Section 9.2.2. The job controls for Libopt3 are contained within $geom_opt section, which provide even greater job control to the users than the original rem variables, Section 9.2.5. To allow our users with existing workflows to not experience any disruptions, the GEOM_OPT variables can be read within the Libopt3 driver if they have similar matching variables/controls. The decreasing order of precedence for setting of rem variables are as follows: 1) $geom_opt variables, 2) GEOM_OPT variables, 3) Default.
JOBTYPE
JOBTYPE
Specifies the calculation.
TYPE:
STRING
DEFAULT:
Default is single-point, which should be changed to one of the following options.
OPTIONS:
OPT
Equilibrium structure optimization.
TS
Transition structure optimization.
RPATH
Intrinsic reaction path following.
RECOMMENDATION:
Application-dependent.
GEOM_OPT_DRIVER
GEOM_OPT_DRIVER
Controls the geometry optimization driver.
TYPE:
STRING
DEFAULT:
LIBOPT3
OPTIONS:
Optimize
Use Optimize driver from 1996
Libopt3
Use Libopt3 driver from 2022
RECOMMENDATION:
This variable controls the geometry optimization driver. This variable takes
precedent for deciding the geometry optimization driver, important to note
that Libopt3 driver is still being actively developed and certain functionality may not work as intended.