next up previous contents index
Next: Multiple auxiliary basis sets Up: Important commands Previous: RI-J calculations   Contents   Index

MARI-J option

RI-J calculations can be done even more efficiently with the Multipole Accelerated RI-J (MARI-J) option, especially for larger molecules where almost linear scaling is achieved [28].
Parameters:
 1) precision parameter:               1.00E-06
 2) maximum multipole l-moment:              10
 3) maximum number of bins:                   8
 4) minimum separation of bins:            0.00
 5) maximum allowed extension:            20.00
 6) threshold for multipole neglect:   1.00E-18

Enter the number to change a value or <return> to accept all.
Just rely on the defaults.



TURBOMOLE M