Parallel multireference configuration interaction calculations on mini-Β-carotenes and Β-carotene

Journal of Chemical Physics

Volumn 130, Issue 4, 2009, Pages

  Kleinschmidt, Martin ^a   Marian, Christel M ^a   Waletzke, Mirko ^b   Grimme, Stefan ^b  

^a HEINRICH HEINE UNIVERSITY   (Germany)

^b UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; ABSORPTION SPECTROSCOPY; BAND STRUCTURE; EXCITED STATES; GROUND STATE; PARALLEL ARCHITECTURES; PORPHYRINS; PROGRAMMING THEORY; SULFUR COMPOUNDS;

AB-INITIO; CLUSTER ARCHITECTURES; CONJUGATION LENGTHS; CORE PROCESSORS; DENSITY FUNCTIONAL; EXCITED STATE RELAXATIONS; EXCITED TRIPLET STATE; LOW-LYING SINGLETS; MEMORY BANDWIDTHS; MEMORY INTENSIVE TASKS; MULTI REFERENCE CONFIGURATION INTERACTIONS; MULTIREFERENCE CONFIGURATION-INTERACTION CALCULATIONS; NUCLEAR GEOMETRIES; PARALLELIZATION; PARALLELIZED VERSIONS; SEMI-EMPIRICAL; SINGLET STATE; SPEED-UP; TRANSITION ENERGIES; TRIPLET STATE; TRIPLET-TRIPLET ABSORPTIONS; VERTICAL ABSORPTION SPECTRUM;

DENSITY FUNCTIONAL THEORY;

BETA CAROTENE; CAROTENOID;

ABSORPTION; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; COMPUTER SYSTEM; ENERGY METABOLISM; QUANTUM THEORY;

ABSORPTION; BETA CAROTENE; CAROTENOIDS; COMPUTER SIMULATION; COMPUTER SYSTEMS; ENERGY METABOLISM; MODELS, CHEMICAL; MODELS, MOLECULAR; QUANTUM THEORY;

EID: 59349102200     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3062842     Document Type: Article

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