Cluster expansion of the wavefunction. Symmetry‐adapted‐cluster expansion, its variational determination, and extension of open‐shell orbital theory
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Electronic optical response of molecules in intense fields: comparison of TD-HF, TD-CIS, and TD-CIS(D) approaches.A spectroscopic and theoretical investigation of a free-base meso-trithienylcorroleActive-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals.Quantum chemical description of absorption properties and excited-state processes in photosynthetic systems.Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules.Inner-shell ionizations and satellites studied by the open-shell reference symmetry-adapted cluster/symmetry-adapted cluster configuration-interaction method.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.Block correlated coupled cluster method with the complete active-space self-consistent-field reference function: Applications for low-lying electronic excited states.Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples.XPS of oxygen atoms on Ag(111) and Ag(110) surfaces: accurate study with SAC/SAC-CI combined with dipped adcluster model.Electronic excited states and electronic spectra of biphenyl: a study using many-body wavefunction methods and density functional theories.Are unsaturated isocyanides so different from the corresponding nitriles?Multi-reference state-universal coupled-cluster approaches to electronically excited states.Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems.Application of multireference equation of motion coupled-cluster theory to transition metal complexes and an orbital selection scheme for the efficient calculation of excitation energies.Theoretical study of the electronic excitations of free-base porphyrin-Ar2 van der Waals complexes.A new electronic structure method for doublet states: configuration interaction in the space of ionized 1h and 2h1p determinants.Charge localization and Jahn-Teller distortions in the benzene dimer cation.Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: the implementation for low-lying excited states.Electronic transitions in cis- and trans-dichloroethylenes and tetrachloroethylene.A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions.Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations.Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples.Theoretical fine spectroscopy with symmetry-adapted-cluster configuration-interaction method: outer- and inner-valence ionization spectra of furan, pyrrole, and thiophene.Electronic Characterization of Reaction Intermediates: The Fluorenylium, Phenalenylium, and Benz[f]indenylium Cations and Their Radicals.Additional global internal contraction in variations of multireference equation of motion coupled cluster theory.Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: noncovalent ionized dimers.Electronic spectra and photodissociation of vinyl chloride: a symmetry-adapted cluster configuration interaction study.Unusual response to environmental polarity in a nonlinear-optical benzylidene-type chromophore containing a 1,3-bis(dicyanomethylidene)indane acceptor fragment.Efficiency of perturbation-selection and its orbital dependence in the SAC-CI calculations for valence excitations of medium-size molecules.A low-cost approach to electronic excitation energies based on the driven similarity renormalization group.Automatic active space selection for the similarity transformed equations of motion coupled cluster method.Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study.Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems.Speeding up equation of motion coupled cluster theory with the chain of spheres approximation.Excitation and circular dichroism spectra of (-)-(3aS, 7aS)-2-chalcogena-trans-hydrindans(Ch = S, Se, Te): SAC and SAC-CI calculations.The Electronic Structure of Some Cyanohydrins-A Spectroscopically Under-Investigated Family of Compounds.Temporary anion states of p-benzoquinone: shape and core-excited resonances.Symmetry-adapted-cluster/symmetry-adapted-cluster configuration interaction methodology extended to giant molecular systems: ring molecular crystals.Electronic excitations of fluoroethylenes.
P2860
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P2860
Cluster expansion of the wavefunction. Symmetry‐adapted‐cluster expansion, its variational determination, and extension of open‐shell orbital theory
description
im März 1978 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в березні 1978
@uk
name
Cluster expansion of the wavef ...... n of open‐shell orbital theory
@en
Cluster expansion of the wavef ...... n of open‐shell orbital theory
@nl
type
label
Cluster expansion of the wavef ...... n of open‐shell orbital theory
@en
Cluster expansion of the wavef ...... n of open‐shell orbital theory
@nl
prefLabel
Cluster expansion of the wavef ...... n of open‐shell orbital theory
@en
Cluster expansion of the wavef ...... n of open‐shell orbital theory
@nl
P356
P1476
Cluster expansion of the wavef ...... n of open‐shell orbital theory
@en
P2093
H. Nakatsuji
P304
P356
10.1063/1.436028
P407
P577
1978-03-01T00:00:00Z