FMM Keyword
Last Update: 12/31/2000
DESCRIPTION
Force the use of the fast multipole method [330,331,332,335,333,334] if possible. Using FMM
is recommended for large calculations involving pure DFT functionals.
OPTIONS
LMax=N
Specifies the maximum order
multipole. The defaults are 12 for single point calculations and 18 for other
calculation types.
Levels=N
Specifies the number of levels to use
in the FMM. The default is 8.
Tolerance=N
Specifies the accuracy level as
10-N. The default values for N are 8 for single point energy
calculations and 10 for other calculation types.
BoxLen=N
Sets the minimum box length (size) to
N/10 Bohrs. By default, N is 30.
AVAILABILITY
Energies, gradients and frequencies for pure DFT
methods.
RELATED KEYWORDS
Sparse