64 citations · 337 across the 17 of their papers we have counts for
5 papers · 1 filter
The S66 Noncovalent Interaction Benchmark Re-examined: Composite Localized Coupled Cluster Approaches
Emmanouil Semidalas, Golokesh Santra, Nisha Mehta +1
The S66 non-covalent interactions are studied through localized coupled-cluster methods and general LNO-CCSD(T)-based composite schemes. Very small RMS deviations (\leq 0.05 kcal/m…
An Exchange-Based Diagnostic for Static Correlation
Jan M. L. Martin, Golokesh Santra, Emmanouil Semidalas
We propose here a DFT-based diagnostic for static correlation %TAEX[TPSS@HF - HF] which effectively measures how different the DFT and HF exchange energies for a given HF density a…
The MOBH35 metal-organic barrier heights reconsidered: performance of local-orbital coupled cluster approaches in different static correlation regimes
Emmanouil Semidalas, Jan M. L. Martin
We have revisited the MOBH35 (Metal-Organic Barrier Heights, 35 reactions) benchmark [Iron, M. A.; Janes, T. J. Phys. Chem. A 2019, 123 (17), 3761-3781; ibid. 2019, 123, 6379-6380]…
Surprisingly Good Performance of XYG3 Family Functionals Using Scaled KS-MP3 Correlation
Golokesh Santra, Emmanouil Semidalas, Jan M. L. Martin
By adding a GLPT3 (third-order Görling-Levy perturbation theory, or KS-MP3) term E3 to the XYG7 form for a double hybrid, we are able to bring down WTMAD2 (weighted total mean abso…
Exploring Avenues Beyond Revised DSD Functionals: II. Random-Phase Approximation and scaled MP3 corrections
Golokesh Santra, Emmanouil Semidalas, Jan M. L. Martin
For revDSD double hybrids, the Görling-Levy second-order perturbation theory component is an Achilles' Heel when applied to systems with significant near-degeneracy ("static") corr…