Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals

Journal of Chemical Physics

Volumn 138, Issue 13, 2013, Pages

  Horn, Paul R ^a   Sundstrom, Eric Jon ^a   Baker, Thomas A ^a   Head Gordon, Martin ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIUM CATIONS; ENERGY DECOMPOSITION ANALYSIS; INTERMOLECULAR INTERACTION ENERGIES; INTERMOLECULAR INTERACTIONS; LOCALIZED MOLECULAR ORBITALS; METHYL RADICAL; ORBITAL INTERACTION; SELF-CONSISTENT FIELD METHOD;

CHARGE TRANSFER; CHEMICAL COMPOUNDS; DENSITY FUNCTIONAL THEORY; METHANE; POSITIVE IONS;

MOLECULAR ORBITALS;

EID: 84876124271     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4798224     Document Type: Article

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