ESTOP: Difference between revisions
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\sigma = \ | \sigma = \texttt{ESTOP} * \sqrt{2 \cdot \texttt{NOMEGA}} \;. | ||
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\ | \texttt{ESTOP} = \frac{\Delta}{2 \cdot \sqrt{2 \cdot \texttt{NOMEGA}}} \;. | ||
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Latest revision as of 12:39, 15 April 2026
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
[math]\displaystyle{ \sigma = \texttt{ESTOP} * \sqrt{2 \cdot \texttt{NOMEGA}} \;. }[/math]
According to our experience, the error of the resulting MP2 energy can then be safely estimated by [math]\displaystyle{ \pm 2 \sigma }[/math].
Thus, if you require an MP2 energy with a maximum error of [math]\displaystyle{ \Delta }[/math], you should set
[math]\displaystyle{ \texttt{ESTOP} = \frac{\Delta}{2 \cdot \sqrt{2 \cdot \texttt{NOMEGA}}} \;. }[/math]
See this tutorial for more Information about Laplace transformed MP2.
Related tags and articles
ALGO, LMP2LT, LSMP2LT, NOMEGA, NSTORB