Independently Optimized Orbital Sets in GRASP—The Case of Hyperfine Structure in Li I

Independently Optimized Orbital Sets in GRASP—The Case of Hyperfine Structure in Li I

In multiconfiguration Dirac–Hartree–Fock (MCDHF) calculations, there is a strong coupling between the localization of the orbital set and the configuration state function (CSF) expansion used to determine it. Furthermore, it is well known that an orbital set resulting from calculations, including CS...

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Bibliographic Details
Main Authors: Yanting Li, Per Jönsson, Michel Godefroid, Gediminas Gaigalas, Jacek Bieroń, José Pires Marques, Paul Indelicato, Chongyang Chen
Format: Article
Language:English
Published: MDPI AG 2022-12-01
Series:Atoms
Subjects:
variational methods
multiconfiguration Dirac–Hartree–Fock
atomic properties
targeted orbitals
non-orthogonal orbital sets
orthogonalization
Online Access:https://www.mdpi.com/2218-2004/11/1/4

Internet

https://www.mdpi.com/2218-2004/11/1/4

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