2 papers
physics.data-an2025
Estimating complete basis set extrapolation error through random walk
Jakub Lang, Michał Przybytek, Michał Lesiuk
We propose a method of estimating the uncertainty of a result obtained through extrapolation to the complete basis set limit. The method is based on an ensemble of random walks whi…
physics.chem-ph2024
Another Angle on Benchmarking Noncovalent Interactions
Vladimir Fishman, Michał Lesiuk, Jan M. L. Martin +1
For noncovalent interactions (NCIs), the CCSD(T) coupled cluster method is widely regarded as the `gold standard'. With localized orbital approximations, benchmarks for ever larger…