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17.1 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 16.1) can be given.



molpro@molpro.net 2014-10-25