NSTORB

NSTORB = [integer]

Default: NSTORB

= -1

Description: NSTORB specifies the number of stochastic orbitals per cycle in the stochastic MP2 algorithm.

NSTORB defines the number of stochastic orbitals per cycle, i.e. the number of stochastic orbitals that define one stochastic sample. If the sample is not large enough, the calculations is repeated until the accuracy, defined by ESTOP, is reached.

As a rule of thumb we recommend to set

${\displaystyle \texttt{NSTORB} = \sqrt{\texttt{NBANDS}} \;. }$

See here for a small tutorial on stochastic Laplace transformed MP2 calculations.

Related Tags and Sections

NOMEGA, ESTOP, LSMP2LT, LMP2LT, NBANDS, KPAR, ALGO