A computational strategy for geometry optimization of ionic and covalent excited states, applied to butadiene and hexatriene [1]

Journal of Chemical Physics

Volumn 120, Issue 17, 2004, Pages 7849-7860

  Boggio Pasqua, Martial ^a   Bearpark, Michael J ^a   Klene, Michael ^a   Robb, Michael A ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BENCHMARKING; BUTADIENE; CORRELATION METHODS; EXCITONS; GEOMETRY; IONS; ISOMERS; MATHEMATICAL MODELS; OPTIMIZATION; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; PROBLEM SOLVING; SPECTROSCOPIC ANALYSIS;

COVALENT EXCITED STATES; ELECTRON CONFIGURATION; EXCITATION ENERGIES;

ATOMIC PHYSICS;

EID: 2442700390     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1690756     Document Type: Article

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