A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes

Journal of Chemical Physics

Volumn 131, Issue 22, 2009, Pages

  Hajgato B ^a,b   Szieberth, D ^c   Geerlings, P ^b   De Proft, F ^b   Deleuze, M S ^a  

^a HASSELT UNIVERSITY   (Belgium)

^b VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

^c BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC EXCITATION ENERGIES; BASIS SETS; BEST ESTIMATES; CAS-SCF; CCSD; CLOSED SHELLS; COMPLETE BASIS SETS; COUPLED-CLUSTER THEORY; ELECTRONIC CORRELATION; ELECTRONIC GROUND STATE; ENERGY DIFFERENCES; FOCAL POINTS; IN-LINE; MULTICONFIGURATIONAL WAVE FUNCTIONS; MULTIREFERENCE CALCULATIONS; NATURAL ORBITALS; PEIERLS DISTORTION; POLYACENES; REFERENCE METHOD; SINGLET-TRIPLET; SYMMETRY-BREAKING; THEORETICAL STUDY; TRIPLE EXCITATION; VERTICAL EXCITATION ENERGY; Z LEVEL; ZERO-ORDER WAVE; ZERO-POINT VIBRATIONAL ENERGIES;

APPROXIMATION THEORY; BENZENE; DIAMOND FILMS; ENERGY GAP; EXCITATION ENERGY; EXTRAPOLATION; NAPHTHALENE; ORGANIC POLYMERS; SOLIDS; WAVE FUNCTIONS;

GROUND STATE;

EID: 72449193114     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3270190     Document Type: Article

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