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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*)…
physics.chem-ph2022★ 11 cited
Automatic generation of complementary auxiliary basis sets (CABS) for explicitly correlated methods
Emmanouil Semidalas, Jan M. L. Martin
Explicitly correlated calculations, aside from the orbital basis set, typically require three auxiliary basis sets: JK (Coulomb-exchange fitting), RI-MP2 (resolution of the identit…