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# ESTOP

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

${\displaystyle \sigma ={\texttt {ESTOP}}*{\sqrt {2\cdot {\texttt {NOMEGA}}}}\;.}$

According to our experience, the error of the resulting MP2 energy can then be safely estimated by ${\displaystyle \pm 2\sigma }$.

Thus, if you require an MP2 energy with a maximum error of ${\displaystyle \Delta }$, you should set

${\displaystyle {\texttt {ESTOP}}={\frac {\Delta }{2\cdot {\sqrt {2\cdot {\texttt {NOMEGA}}}}}}\;.}$