Open AccessImplementation of Occupied and Virtual Edmiston–Ruedenberg Orbitals Using Cholesky Decomposed Integrals
Author(s) -
Sarai Dery Folkestad,
Regina Matveeva,
IdaMarie Høyvik,
Henrik Koch
Publication year - 2022
Publication title -
journal of chemical theory and computation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.001
H-Index - 185
eISSN - 1549-9626
pISSN - 1549-9618
DOI - 10.1021/acs.jctc.2c00261
Subject(s) - cholesky decomposition , molecular orbital , atomic orbital , basis set , slater type orbital , complete active space , localized molecular orbitals , orbital overlap , physics , basis function , basis (linear algebra) , chemistry , computer science , molecular orbital theory , quantum mechanics , electron , mathematics , density functional theory , geometry , molecule , eigenvalues and eigenvectors
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