A natural orbital functional for multiconfigurational states

Journal of Chemical Physics

Volumn 134, Issue 16, 2011, Pages

  Piris, M ^a,b   Lopez, X ^a   Ruiperez F ^a   Matxain, J M ^a   Ugalde, J M ^a  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^b BASQUE FOUNDATION FOR SCIENCE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLETE ACTIVE SPACE; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; CUMULANTS; DEGENERACY EFFECT; DIATOMIC MOLECULES; DISSOCIATION LIMIT; EQUILIBRIUM DISTANCES; EXPERIMENTAL DATA; EXPLICIT FORMULATION; FUNCTIONAL YIELD; INTEGER NUMBERS; MATRIX; NATURAL ORBITAL FUNCTIONAL; ORBITALS; PARTICLE ENERGY; PARTICLE STATE; PIRIS NATURAL ORBITAL FUNCTIONAL; REDUCED-DENSITY MATRIX; ROTATION BARRIERS; SECOND ORDER PERTURBATION THEORY; TRANSITION STATE;

BINDING ENERGY; DISSOCIATION; ETHYLENE;

PERTURBATION TECHNIQUES;

EID: 79955678376     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3582792     Document Type: Article

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