223 citations · 603 across the 16 of their papers we have counts for
16 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…
A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database
Axel D. Becke, Golokesh Santra, Jan M. L. Martin
In two recent papers [A. D. Becke, J. Chem. Phys. 156, 214101 (2022) and 157, 234102 (2022)] we compared two Kohn-Sham density functionals based on physical modelling and theory wi…
Is explicitly correlated double hybrid DFT advantageous for vibrational frequencies?
Nisha Mehta, Golokesh Santra, Jan M. L. Martin
We have investigated the effect of F12 geminals on the basis set convergence of harmonic frequencies calculated using two representative double-hybrid density functionals, namely B…
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…
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…
Does GLPT2 Offer Any Actual Benefit Over Conventional HF-MP2 In the Context of Double-Hybrid Density Functionals?
Golokesh Santra, Jan M. L. Martin
While the inclusion of the nonlocal correlation in fifth rung "double hybrid" functionals is definitely beneficial, one might rightfully ask whether its evaluation in the basis of…
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…
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…
Exploring Avenues Beyond Revised DSD Functionals: I. range separation, with xDSD as a special case
Golokesh Santra, Minsik Cho, Jan M. L. Martin
We have explored the use of range separation as a possible avenue for further improvement on our revDSD minimally empirical double hybrid functionals. Such DSD functionals encom…
What types of chemical problems benefit from density-corrected DFT? A probe using an extensive and chemically diverse test suite
Golokesh Santra, Jan M. L. Martin
For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent D…
Empirical Double-Hybrid Density Functional Theory: A 'Third Way' In Between WFT and DFT
Jan M. L. Martin, Golokesh Santra
Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P.…
Some Observations on the Performance of the Most Recent Exchange-Correlation Functionals for the Large and Chemically Diverse GMTKN55 Benchmark
Golokesh Santra, Jan M. L. Martin
Benchmarks that span a broad swath of chemical space, such as GMTKN55, are very useful for assessing progress in the quest for more universal DFT functionals. We find that the WTMA…