Regularized Orbital-Optimized Second-Order Møller–Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers

We derive and assess two new classes of regularizers that cope with offending denominators in the single-reference second-order Møller–Plesset perturbation theory (MP2). In particular, we discuss the use of two types of orbital energy dependent regularizers, κ and σ, in conjunction with orbital-opti...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2018-10, Vol.14 (10), p.5203-5219
Main Authors: Lee, Joonho, Head-Gordon, Martin
Format: Article
Language:English
Subjects:
Approximation
Basis sets
Breaking
Datasets
Electron correlation
Energy
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Optimization
Perturbation theory
Regularization
Scaling
Stability
Thermochemistry
Training
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