48 citations · 109 across the 5 of their papers we have counts for
5 papers
Modified Opposite-Spin-Scaled Double-Hybrid Functionals
Golokesh Santra, Markus Bursch, Lukas Wittmann
We investigate the potential performance improvements of double-hybrid density functionals by replacing the standard opposite-spin-scaled MP2 (SOS-MP2) with the modified opposite-s…
Is valence CCSD(T) enough for the binding of water clusters? The isomers of (HO) and (HO) 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…
Performance of Localized-Orbital Coupled Cluster Approaches for the Conformational Energies of Longer n-alkane Chains
Golokesh Santra, Jan M. L. Martin
We report an update and enhancement of the ACONFL (conformer energies of large alkanes [Ehlert, S.; Grimme, S.; Hansen, A. J. Phys. Chem. A 2022, 126, 3521-3535]) dataset. For the…
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*)…
Benefits of Range-separated Hybrid and Double-Hybrid Functionals for a Large and Diverse Dataset of Reaction Energies and Barrier Heights
Golokesh Santra, Rivka Calinsky, Jan M. L. Martin
To better understand the thermochemical kinetics and mechanism of a specific chemical reaction, an accurate estimation of barrier heights (forward and reverse) and reaction energy…