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

$σ = E S T O P * \sqrt{2 \cdot N O M E G A} .$

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

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

$E S T O P = \frac{Δ}{2 \cdot \sqrt{2 \cdot N O M E G A}} .$

See this tutorial for more Information about Laplace transformed MP2.

Related tags and articles