18.1 Options

The following options may be specified on the KS or UKS command lines:

GRID=target

Specifies the grid target accuracy (per atom). The default is 1.d-6 unless this has been modeified using a global THRESH, GRID option.

COARSE (logical)

If true, perform initial iterations with a coarser grid. Default is false.

GRIDMAX=gridmax

In the initial iterations, the grid accuracy is min(gridmax, target*coarsefac) (only if COARSE is set).

COARSEFAC=coarsefac

Factor for initial grid accuracy (see above). The default is 1000.

DFTFAC=[fac1,fac2,..]

Factors for each functional. The number of given values must agree with the number of functionals.

EXFAC=factor

Fraction of exact exchange added to the functional. The default depends on the functional.

TOLORB=value

Threshold for orbital screening (current default 1.d-15).

MATRIX=matrix

Option to select integrator. matrix=0: use old (slow) integrator; matrix=1: Use new matrix-driven integrator (default).

In addition, all options valid for HF (see section 17.1) can be given.