Margarita Shepelenko

activity

20232026

most citedDoes basis set superposition error significantly affect post-CCSD(T) corrections?

10 citations · 18 across the 4 of their papers we have counts for

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Showing 2023 · physics.chem-phShow all

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physics.chem-ph2023★ 3 cited

Is valence CCSD(T) enough for the binding of water clusters? The isomers of (H $_{2}$ O) $_{6}$ and (H $_{2}$ O) $_{20}$ as a case study

Golokesh Santra, Margarita Shepelenko, Emmanouil Semidalas +1

Benchmark calculations on noncovalent interactions typically exclude correlation effects beyond valence CCSD(T) owing to their steep computational cost scaling. In this work, we co…

Is valence CCSD(T) enough for the binding of water clusters? The isomers of (H2​O)6​ and (H2​O)20​ as a case study

Is valence CCSD(T) enough for the binding of water clusters? The isomers of (H $_{2}$ O) $_{6}$ and (H $_{2}$ O) $_{20}$ as a case study