Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach

Journal of Chemical Physics

Volumn 137, Issue 8, 2012, Pages

  Casanova, David ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SPACES; AVOIDED CROSSINGS; CAS-SCF; COLLECTIVE EXCITATIONS; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; CONFIGURATION INTERACTION SINGLES; CONFIGURATION INTERACTIONS; CONFIGURATION SPACE; CONICAL INTERSECTION; DIABATIC STATE; DOUBLE BONDS; DOUBLE-BOND ISOMERIZATION; ELECTRONIC PROMOTION; EXCITATION OPERATORS; EXPERIMENTAL DATA; LOW-LYING EXCITED STATE; MOLECULAR DISSOCIATION; MOLECULAR DISTORTIONS; NATURAL ORBITALS; PERTURBATION CORRECTION; PYRAMIDALIZATION; REFERENCE METHOD; SECOND ORDERS; SINGLET STATE; SPIN-FLIP; STRUCTURE CHARACTERIZATION; STRUCTURE COMPUTATION; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TRANSITION ENERGY;

DENSITY FUNCTIONAL THEORY; ELECTRONIC STATES; ELECTRONIC STRUCTURE; ETHYLENE; EXCITED STATES; QUANTUM CHEMISTRY;

CHEMICAL BONDS;

EID: 84865711910     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4747341     Document Type: Article

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