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Localized molecular orbitals

I Hoyvik, P Jorgensen, Characterization and Generation of Local Occupied and Virtual Hartree-Fock Orbitals, CR 116, 3306 (2016)

Z Li, H Li, B Suo, W Liu, Localization of Molecular Orbitals: From Fragments to Molecule, ACR 47, 2758 (2014)


J Greiner, J Eriksen, Symmetrization of Localized Molecular Orbitals, JPCA 127, 3535 (2023) – doi

S Sen, B Senjean, L Visscher, Characterization of excited states in time-dependent density functional theory using localized molecular orbitals, JCP 158, 054115 (2023)

J Yu, N Su, W Yang, Describing Chemical Reactivity with Frontier Molecular Orbitalets, JACS Au 2, 1383 (2022)

T Giovannini, H Koch, Energy-Based Molecular Orbital Localization in a Specific Spatial Region, JCTC 17, 139 (2020) – coo

A Hesselmann, Local Molecular Orbitals from a Projection onto Localized Centers, JCTC 12, 2720 (2016)

C Zhang, S Li, An efficient localization procedure for large systems using a sequential transformation strategy, JCP 141, 244106 (2014)

S Lehtola, H Jonsson, Unitary Optimization of Localized Molecular Orbitals, JCTC 9, 5365 (2013)

J E Subotnik, A D Dutoi, M Head-Gordon, Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates, JCP 123, 114108 (2005)

J Mortensen, M Parrinello, Localized non-orthogonal orbitals in silicon, JPC 13, 5731 (2001)

L S Cederbaum, J Schirmer, H Meyer, Block diagonalisation of Hermitian matrices, JPA 22, 2427 (1989)

P G Perkins, J J P Stewart, A new rapid method for orbital localization, J Chem Soc Faraday II 78, 285 (1982)