The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
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Coupled-cluster theory in quantum chemistryAb-Initio Coupled-Cluster Study of O 16Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods.Laser spectroscopy of Si3C.Quantum chemical study of the electronic structure of NiCH2 + in its ground state and low-lying electronic excited states.Nonadiabatic effects in C-Br bond scission in the photodissociation of bromoacetyl chloride.Light penetration-coupled photoisomerization modeling for photodeformation of diarylethene single crystal: upscaling isomerization to macroscopic deformationA spectroscopic and theoretical investigation of a free-base meso-trithienylcorroleAb initio quantum chemistry: methodology and applicationsExplicitly time-dependent coupled cluster singles doubles calculations of laser-driven many-electron dynamics.Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption.Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation.Following the excited state relaxation dynamics of indole and 5-hydroxyindole using time-resolved photoelectron spectroscopy.The electronic spectrum of Si3 I: triplet D(3h) system.Competing 1πσ* mediated dynamics in mequinol: O-H versus O-CH3 photodissociation pathways.Active-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals.Relaxation dynamics of photoexcited resorcinol: internal conversion versus H atom tunnelling.An experimental and theoretical study of the electronic spectrum of HPS, a second row HNO analog.Optical spectra of the silicon-terminated carbon chain radicals SiCnH (n = 3,4,5).UV absorption spectrum of the C2 Criegee intermediate CH3CHOO.Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation.The performance of low-cost commercial cloud computing as an alternative in computational chemistry.Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling.Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins.Dual hydrogen-bonding motifs in complexes formed between tropolone and formic acid.Progress and challenges in the calculation of electronic excited states.Hydrogen bonding and reactivity of water to azines in their S1 (n,π*) electronic excited states in the gas phase and in solution.A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method.Low-lying electronic states of FeNC and FeCN: a theoretical journey into isomerization and quartet/sextet competition.Ionization of pyridine: Interplay of orbital relaxation and electron correlation.Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution.Prediction of two-photon absorption enhancement in red fluorescent protein chromophores made from non-canonical amino acids.Protocol for disentangling the thermally activated contribution to the tunneling-assisted charge transport. Analytical results and experimental relevance.Quantitative characterization of exciton from GW+Bethe-Salpeter calculation.Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole.Probing ground and low-lying excited states for HIO2 isomers.Photoprotection: extending lessons learned from studying natural sunscreens to the design of artificial sunscreen constituents.A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy.Direct ΔMBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers.Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction: Application to ionization potential.
P2860
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P2860
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
description
article
@en
im Mai 1993 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в травні 1993
@uk
ലേഖനം
@ml
name
The equation of motion coupled ...... , and excited state properties
@en
The equation of motion coupled ...... , and excited state properties
@nl
type
label
The equation of motion coupled ...... , and excited state properties
@en
The equation of motion coupled ...... , and excited state properties
@nl
prefLabel
The equation of motion coupled ...... , and excited state properties
@en
The equation of motion coupled ...... , and excited state properties
@nl
P356
P1476
The equation of motion coupled ...... , and excited state properties
@en
P2093
John F. Stanton
Rodney J. Bartlett
P304
P356
10.1063/1.464746
P407
P577
1993-05-01T00:00:00Z