Multireference Perturbation Theories Based on the Dyall Hamiltonian

Alexander Yu. Sokolov

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arXiv · 2401.11262

Multireference Perturbation Theories Based on the Dyall Hamiltonian

Alexander Yu. Sokolov

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Abstract

The concept of Dyall zeroth-order Hamiltonian [Dyall, K. G. J. Chem. Phys., 102, 4909-4918 (1995)] has been instrumental in the development of intruder- and parameter-free multireference perturbation theories for the efficient treatment of static and dynamic correlation in molecular systems. In this review, we discuss two theoretical approaches based on the Dyall Hamiltonian: (i) N-electron valence perturbation theory and (ii) multireference algebraic diagrammatic construction theory. We briefly cover the technical aspects behind these theories and discuss their relationship. We conclude with a short description of alternative approaches based on the Dyall Hamiltonian, a summary, and an outlook on future developments.

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Alexander Yu. Sokolov. 2024-01-20. Multireference Perturbation Theories Based on the Dyall Hamiltonian. https://arxiv.org/abs/2401.11262

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