Electronic excitation spectrum of thiophene studied by symmetry-adapted cluster configuration interaction method
نویسندگان
چکیده
منابع مشابه
Electronic excitation spectra of furan and pyrrole: Revisited by the symmetry adapted cluster–configuration interaction method
Electronic excitation spectra of furan and pyrrole are reinvestigated by the symmetry-adapted cluster configuration-interaction method. The 47 and 46 lowest singlet and triplet electronic states are computed for furan and pyrrole, respectively. Two series ~1a2 and 2b1! of low-lying Rydberg states and the valence p–p* excited states strongly influence each other in both furan and pyrrole. The pr...
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Electronic excited and ionized states of pyridine were reinvestigated by the symmetry-adapted cluster configuration interaction ~SAC-CI! method using an extended basis set and a wide active space. The present SAC-CI results for the singlet and triplet excited states are greatly improved and agree well with the experimental observations, providing a firm assignment of all low-lying n→p* and p→p*...
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Electronic excitation spectra of the radical anions of cyanoethylenes (trans-dicyanoethylene and tetracyanoethylene) and cyanobenzenes (1,2-dicyanobenzene: o-DCNB, 1,3-dicyanobenzene: m-DCNB, and 1,4-dicyanobenzene: p-DCNB) were studied by the symmetry adapted cluster-configuration interaction (SAC-CI) method. Theoretical calculations predicted positive electron affinities for all the molecules...
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In this paper we present the theory and implementation of the symmetry-adapted cluster (SAC) and symmetry-adapted cluster-configuration interaction (SAC-CI) method, including the solvent effect, using the polarizable continuum model (PCM). The PCM and SAC/SAC-CI were consistently combined in terms of the energy functional formalism. The excitation energies were calculated by means of the state-...
متن کاملFormulation and implementation of direct algorithm for the symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method.
We present a new computational algorithm, called direct algorithm, for the symmetry-adapted cluster (SAC) and SAC-configuration interaction (SAC-CI) methodology for the ground, excited, ionized, and electron-attached states. The perturbation-selection technique and the molecular orbital index based direct sigma-vector algorithm were combined efficiently with the use of the sparse nature of the ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2001
ISSN: 0021-9606
DOI: 10.1063/1.1332118