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17.1 Options

The following options may be specified on the KS or UKS command lines:
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.
In the initial iterations, the grid accuracy is min(gridmax, target*coarsefac) (only if COARSE is set).
Factor for initial grid accuracy (see above). The default is 1000.
Factors for each functional. The number of given values must agree with the number of functionals.
Fraction of exact exchange added to the functional. The default depends on the functional.
Threshold for orbital screening (current default 1.d-15).
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 16.1) can be given. 2015-08-29