OPT_COORDINATES

Geometry optimization coordinates to use. REDUNDANT and INTERNAL are synonyms and the default. DELOCALIZED are the coordinates of Baker. NATURAL are the coordinates of Pulay. CARTESIAN uses only cartesian coordinates. BOTH uses both redundant and cartesian coordinates.

  • Type: string

  • Possible Values: REDUNDANT, INTERNAL, DELOCALIZED, NATURAL, CARTESIAN, BOTH

  • Default: INTERNAL