Symmetry-adapted-cluster/symmetry-adapted-cluster configuration interaction methodology extended to giant molecular systems: Ring molecular crystals

Formulation 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 ...

Symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method in the polarizable continuum model: theory of the solvent effect on the electronic excitation of molecules in solution.

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-...

Electronic spectra and photodissociation of vinyl chloride: a symmetry-adapted cluster configuration interaction study.

The vertical absorption spectrum and photodissociation mechanism of vinyl chloride (VC) were studied by using symmetry-adapted cluster configuration interaction theory. The important vertical pi --> pi* excitation was intensively examined with various basis sets up to aug-cc-pVTZ augmented with appropriate Rydberg functions. The excitation energy for pi --> pi* transition obtained in the presen...

Title Electronic spectra and photodissociation of vinyl chloride: A symmetry-adapted cluster configuration interaction study

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...