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ESTOP

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ESTOP = [real] 

Default: ESTOP = 0.05

Description: ESTOP specifies the stop condition for stochastic MP2.


ESTOP defines the energy accuracy in units of eV for each individual tau-point of the two individual MP2 energy contributions (direct MP2 term + exchange MP2 term). Since the statistical errors of each contribution is independent, the standard deviation of the MP2 energy can be estimated as

According to our experience, the error of the resulting MP2 energy can then be safely estimated by .

Thus, if you require an MP2 energy with a maximum error of , you should set

See this tutorial for more Information about Laplace transformed MP2.

Related Tags and Sections

ALGO, LMP2LT, LSMP2LT, NOMEGA, NSTORB


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