Entanglement and polyradical character of polycyclic aromatic hydrocarbons predicted by projected Hartree-Fock theory

Journal of Physical Chemistry B

Volumn 117, Issue 42, 2013, Pages 12750-12758

  Rivero, Pablo ^a   Jiménez Hoyos, Carlos A ^a   Scuseria, Gustavo E ^a  

^a RICE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; MINERAL OILS; POLYCYCLIC AROMATIC HYDROCARBONS;

COMPUTATIONAL COSTS; ELECTRONIC STRUCTURE THEORY; HARTREE-FOCK THEORY; MOLECULAR SIZE; MULTI REFERENCE; STRONG CORRELATION EFFECT; STRUCTURAL MOTIFS; UNRESTRICTED HARTREE-FOCK;

MOLECULAR PHYSICS;

EID: 84883186252     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp401478v     Document Type: Article

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