Emmanouil Semidalas

most citedS66x8 Noncovalent Interactions Revisited: New Benchmark and Performance of Composite Localized Coupled-Cluster Methods

41 citations · 44 across the 2 of their papers we have counts for

collaborators

2 papers

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…

physics.chem-ph2022★ 41 cited

S66x8 Noncovalent Interactions Revisited: New Benchmark and Performance of Composite Localized Coupled-Cluster Methods

Golokesh Santra, Emmanouil Semidalas, Nisha Mehta +2

The S66x8 noncovalent interactions benchmark has been re-evaluated at the "sterling silver" level, using explicitly correlated MP2-F12 near the complete basis set limit, CCSD(F12*)…

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

S66x8 Noncovalent Interactions Revisited: New Benchmark and Performance of Composite Localized Coupled-Cluster Methods

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