46.1.4 Options to specify the optimization space

If the geometry is given as Z-matrix, the default is to optimize the variables on which the Z-matrix depends. In case of xyz input, always all 3N coordinates are optimized, even if the xyz input depends on fewer variables. If Cartesian z-matrix input is used, optimization in full space is only enforced if automatic orientation is requested using the MASS, or CHARGE options on the ORIENT directive. See opt_space in section 46.2.2 for details.

SPACE=ZMAT|3N
Specifies the coordinates to be used in the optimization. Z-matrix optimization is only possible if the geometry is given as Z-matrix.
OPT3N|3N
(logical). Same as SPACE=3N
ZMAT
(logical). Same as SPACE=ZMAT



molpro@molpro.net 2018-09-24