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MARI-J

Multipole-Accelerated-Resolution-of-Identity-J . This method partitions the Coulomb interactions in the near- and far-field parts. The calculation of the far-field part is performed by application of the multipole expansions and the near-field part is evaluated employing the RI-J approximation. It speeds up calculation of the Coulomb term for large systems. It can only be used with the ridft module and requires setting of the $ridft keyword.
$marij
  precision   1.0D-06
  lmaxmom     10
  nbinmax     8
  wsindex     0.0
  extmax      20.0
  thrmom      1.0D-18
The following options are available:
precision
specifies precision parameter for the multipole expansions. Low-precision MARI-J calculations require 1⋅10-6 , which is the default. For higher precision calculations it should be set to 1⋅10-8 - 1⋅10-9 .
lmaxmom
maximum l-moment of multipole expansions. It should be set to a value equal at least twice the maximum angular momentum of basis functions. Default value is 10 and it should probably never be set higher than 18.
thrmom
Threshold for moment summation. For highly accurate calculations it should be set to 1⋅10-24 .
nbinmax
number of bins per atom for partitioning of electron densities. Default value is 8 and hardly ever needs to be changed.
wsindex
minimum separation between bins. Only bins separated more than the sum of their extents plus wsindex are considered as far-field. Default is 0.0 and should be changed only by the experts.
extmax
maximum extent for charge distributions of partitioned densities. Extents with values larger then this are set to extmax. Hardly ever needs to be changed.


next up previous contents index
Next: Seminumeric HF-Exchange Up: Keywords for Modules Dscf Previous: RI-JK   Contents   Index
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