Violations of N-representability from spin-unrestricted orbitals in Mller-Plesset perturbation theory and related double-hybrid density functional theory

Molecular Physics

Volumn 107, Issue 8-12, 2009, Pages 1223-1232

  Kurlancheek, Westin ^a,b   Head Gordon, Martin ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

Ab initio calculations; MP2; N representability; Perturbation theory; Unrestricted orbitals

Indexed keywords

AB INITIO CALCULATIONS; MP2; N-REPRESENTABILITY; PERTURBATION THEORY; UNRESTRICTED ORBITALS;

BINDING ENERGY; EIGENVALUES AND EIGENFUNCTIONS; EMPLOYMENT; MATRIX ALGEBRA; PERTURBATION TECHNIQUES; QUANTUM THEORY; SPIN DYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 68249144537     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970902835637     Document Type: Article

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