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Coupled-cluster theory in quantum chemistrySymmetry exploitation in closed-shell coupled-cluster theory with spin-orbit coupling.Laser spectroscopy of Si3C.Explicitly 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.Formation of ultracold SrYb molecules in an optical lattice by photoassociation spectroscopy: theoretical prospects.Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation.Active-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals.UV absorption spectrum of the C2 Criegee intermediate CH3CHOO.Combining UV photodissociation with electron transfer for peptide structure analysis.Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins.Three-photon circular dichroism: towards a generalization of chiroptical non-linear light absorption.Origin-independent two-photon circular dichroism calculations in coupled cluster theory.Dual hydrogen-bonding motifs in complexes formed between tropolone and formic acid.A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method.The near ultraviolet photodissociation dynamics of 2- and 3-substituted thiophenols: Geometric vs. electronic structure effects.Benchmark coupled-cluster g-tensor calculations with full inclusion of the two-particle spin-orbit contributions.Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole.Transition moments between excited electronic states from the Hermitian formulation of the coupled cluster quadratic response function.Ultrafast relaxation dynamics of electronically excited piperidine: ionization signatures of Rydberg/valence evolution.Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB).Rovibrational dynamics of the strontium molecule in the A(1)Σ(u)+, c(3)Π(u), and a(3)Σ(u)+ manifold from state-of-the-art ab initio calculations.Roaming-mediated ultrafast isomerization of geminal tri-bromides in the gas and liquid phases.Simulation of circularly polarized luminescence spectra using coupled cluster theory.Different equation-of-motion coupled cluster methods with different reference functions: the formyl radical.Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules.Link atom bond length effect in ONIOM excited state calculations.Insights into mechanistic photochemistry of urea.Analytic evaluation of the nonadiabatic coupling vector between excited states using equation-of-motion coupled-cluster theory.The optical activity of carvone: a theoretical and experimental investigation.Similarity transformed coupled cluster response (ST-CCR) theory--a time-dependent similarity transformed equation-of-motion coupled cluster (STEOM-CC) approach.Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory, implementation, and benchmarks.Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle-2-hole and 4-hole-2-particle excitations and their active-space extensions.Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory.General active space commutator-based coupled cluster theory of general excitation rank for electronically excited states: implementation and application to ScH.Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane.Coupled cluster methods including triple excitations for excited states of radicals.Coupled-cluster calculations of vibrational Raman optical activity spectra.Localized optimized orbitals, coupled cluster theory, and chiroptical response properties.The diazocarbene (CNN) molecule: characterization of the X 3Sigma- and A 3Pi electronic states.
P2860
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P2860
description
article
@en
im September 1990 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у вересні 1990
@uk
ലേഖനം
@ml
name
Coupled cluster response functions
@en
Coupled cluster response functions
@nl
type
label
Coupled cluster response functions
@en
Coupled cluster response functions
@nl
prefLabel
Coupled cluster response functions
@en
Coupled cluster response functions
@nl
P356
P1476
Coupled cluster response functions
@en
P2093
Henrik Koch
Poul Jo/rgensen
P304
P356
10.1063/1.458814
P407
P577
1990-09-01T00:00:00Z