OPTIMIZATION

This keyword controls the geometry optimization

MAX=

Maximum number of optimisation steps. The default is 100

TOL=

Optimization convergence criterion for the energy. Default is 3 10E-4 Hartree.

GRADTOL=

ptimization convergence criterion for the gradients. Default is 3 10E-6 Hartree.

STEP=

Maximum step size in optimization. Default is 0.3 Bohr

CGRAD

Uses the conjugate gradient method. This is the default.

SDC=

Uses the steepest descent method for geometry optimisation with specified multipler of the gradient. The default is 0.1

SDC

Uses the steepest descent method for geometry optimisation

OUT=

Interval to output structure during optmimisation