Formulation and implementation of direct algorithm for the symmetry-adapted cluster and symmetry-adapted cluster–configuration interaction method
نویسندگان
چکیده
منابع مشابه
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 ...
متن کاملSymmetry-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-...
متن کاملElectronic 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...
متن کاملSymmetry Adapted Assur Decompositions
Assur graphs are a tool originally developed by mechanical engineers to decompose mechanisms for simpler analysis and synthesis. Recent work has connected these graphs to strongly directed graphs, and decompositions of the pinned rigidity matrix. Many mechanisms have initial configurations which are symmetric, and other recent work has exploited the orbit matrix as a symmetry adapted form of th...
متن کاملSymmetry-adapted wavelet analysis
We review the construction of continuous wavelet transforms adapted to a given symmetry. Then we discuss in detail successively spatial wavelets, wavelets on the sphere and space-time wavelets. 1. HOW TO DEFINE AN ADAPTED WAVELET TRANSFORM? As it is well-known [1], wavelet analysis comes in two versions: the continuous one, used mostly for signal or image analysis, and the discrete one, origina...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2008
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2832867