6.18.2 Procedures for geometry optimizations

If the geometry is given as Z-matrix and depends on variables, only these are optimized and other numerical parameters are kept fixed. This behaviour can be modified by setting the variable OPTFULL=.TRUE., which causes the geometry optimization be done in cartesian coordinates for all degrees of freedom. In this case the variables are not modified. If the geometry is given as XYZ-form or the Z-matrix does not depend on variables, all degrees of freedom are optimized.

optscf

Performs SCF geometry optimization.

optdft

Performs DFT geometry optimization. The functional can be specified using either the FUNCTIONAL or DFTNAME variable (default=B3LYP).

optmp2

Performs MP2 geometry optimization.

optcas

Performs CASSCF geometry optimization. The procedure does not support state-averaged calculations.