activity
20192022
most citedThird-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics and Intermolecular Interactions

47 citations · 167 across the 6 of their papers we have counts for

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Showing 2020Show all

2 papers · 1 filter

physics.chem-ph2020★ 42 cited

Third order Møller-Plesset theory made more useful? The role of density functional theory orbitals

Adam Rettig, Diptarka Hait, Luke W. Bertels +1

The practical utility of Møller-Plesset (MP) perturbation theory is severely constrained by the use of Hartree-Fock (HF) orbitals. It has recently been shown that use of regularize…

physics.chem-ph2020★ 41 cited

Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency Prediction

Luke W. Bertels, Joonho Lee, Martin Head-Gordon

While CCSD(T) with spin-restricted Hartree-Fock (RHF) orbitals has long been lauded for its ability to accurately describe closed-shell interactions, the performance of CCSD(T) on…