9.2.1 Job Control Overview

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.