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B.4 Geometry Optimizations

B.4.1 Overview

(July 14, 2022)
CIS_STATE_DERIV FDIFF_STEPSIZE
GEOM_OPT_COORDS GEOM_OPT_DMAX
GEOM_OPTHESSIAN GEOM_OPT_LINEAR_ANGLE
GEOM_OPT_MAX_CYCLES GEOM_OPT_MAX_DIIS
GEOM_OPT_MODE GEOM_OPT_PRINT
GEOM_OPTSYMFLAG GEOM_OPT_PRINT
GEOM_OPTTOL_ENERGY GEOM_OPT_TOL_DISPLACEMENT
GEOM_OPT_TOL_ENERGY GEOM_OPT_TOL_GRADIENT
GEOMP_OPT_UPDATE IDERIV
JOBTYPE SCF_GUESS_ALWAYS
CC_STATE_TO_OPT