An efficient computational scheme for electronic excitation spectra of molecules in solution using the symmetry-adapted cluster-configuration interaction method: The accuracy of excitation energies and intuitive charge-transfer indices

Journal of Chemical Physics

Volumn 141, Issue 15, 2014, Pages

  Fukuda, Ryoichi ^a,b   Ehara, Masahiro ^a,b  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; COMPUTATION THEORY; COMPUTATIONAL EFFICIENCY; CONTINUUM MECHANICS; ELECTRIC DIPOLE MOMENTS; EXCITATION ENERGY; EXCITED STATES; ITERATIVE METHODS; MOLECULES; QUANTUM CHEMISTRY; SOLVENTS;

COMPUTATIONAL SCHEMES; COMPUTATIONAL SPECTROSCOPY; ELECTRONIC EXCITATION SPECTRA; EQUILIBRIUM GEOMETRIES; HARTREE-FOCK ORBITALS; POLARIZABLE CONTINUUM MODEL; SOLUTE-SOLVENT INTERACTION; SYMMETRY ADAPTED CLUSTERS;

PERTURBATION TECHNIQUES;

EID: 84908032878     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4897561     Document Type: Article

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