------------------------------------------------------------------------ optimization options for RELAX ------------------------------------------------------------------------ option | status | description : optimization refers to ------------------------------------------------------------------------ int | F | INTERNAL coordinates crt | F | CARTESIAN coordinates bas | F | BASIS SET exponents/scale factors glb | F | GLOBAL scaling factor ------------------------------------------------------------------------ use <opt> for enabling, -<opt> for disabling option <opt> <RETURN> OR * OR q(uit) WILL TERMINATE THIS MENU |

You can choose between a geometry optimization in the space of internal coordinates (in this case you will need definitions of internal coordinates, of course) or in the space of Cartesian coordinates (these possibilities are mutually exclusive, of course). Furthermore optimizations of basis set parameters (exponents, contraction coefficients and scaling factors) or of a global scaling factor is possible (these options are also exclusive, but can be performed simultaneous to a geometry optimization). For the geometry optimization you should normally use internal coordinates as they provide better convergence characteristics in most cases.

TURBOMOLE 15888