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 3E-4 Hartree.

GRADTOL=

Optimization convergence criterion for the gradients. Default is 4E-6 Hartree in general.

STEP=

Maximum step size in optimization (Bohr). Default is 0.3 Bohr.

CGRAD

Uses the conjugate gradient method. This is the default.

NUCFRIC=

Perform optimisation via MD with additional friction term with a user-defined mulitplier to the dissipative term.

NUCFRIC

Perform geometry optimisation via MD with additional friction term for degrees of freedom where velocity and gradient have opposite sign. The multiplier of the dissipative term is by default 0.6

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

NUCFRIC=

Perform optimisation via MD with additional friction term with a user-defined mulitplier to the dissipative term.

NUCFRIC

Perform geometry optimisation via MD with additional friction term for degrees of freedom where velocity and gradient have opposite sign. The multiplier of the dissipative term is by default 0.6

OUT=

Interval to output structure during optmimisation