Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method

Journal of Chemical Physics

Volumn 136, Issue 5, 2012, Pages

  Kurlancheek, Westin ^a   Lochan, Rohini ^a   Lawler, Keith ^b   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

ANALYTICAL GRADIENTS; CARBON ATOMS; CORRELATION EFFECT; COUPLED-CLUSTER METHODS; DELOCALIZATIONS; DENSITY FUNCTIONALS; HARTREE-FOCK; MOLECULAR SIZE; NEUTRAL SOLITONS; ORBITAL METHOD; ORBITALS; PERTURBATION THEORY; POLYACETYLENE CHAINS; POLYENYL RADICAL; SECOND ORDERS; SOLITON DEFECTS;

ACETYLENE; DEFECTS; OPTIMIZATION; SOLITONS;

DEFECT DENSITY;

EID: 84856742967     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3679658     Document Type: Article

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