Analytic second-order energy derivatives in natural orbital functional theory

DOI10.1007/S10910-018-0870-0zbMath1390.81747arXiv1802.05887OpenAlexW3105285433MaRDI QIDQ2636448

Ion Mitxelena, Mario Piris

Publication date: 5 June 2018

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1802.05887

zbMATH Keywords

analytic energy gradientsanalytic Hessiananalytic second-order energy derivativescoupled-perturbed equationsnatural orbital functional theory

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Atomic physics (81V45)

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