NSTORB: Difference between revisions
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Revision as of 14:41, 24 February 2020
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
See here for a small tutorial on stochastic Laplace transformed MP2 calculations.
Related Tags and Sections
NOMEGA, ESTOP, LSMP2LT, LMP2LT, NBANDS, ALGO