Benchmarks of electronically excited states: Basis set effects on CASPT2 results
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Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2Benchmarks for 0-0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data.Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set.Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods.Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD.Hydrogen bonding and reactivity of water to azines in their S1 (n,π*) electronic excited states in the gas phase and in solution.Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds.Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs.The IPEA dilemma in CASPT2.Nonadiabatic decay dynamics of 9H-guanine in aqueous solution.Description of ground and excited electronic states by ensemble density functional method with extended active space.Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order.An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation.The role of the CI expansion length in time-dependent studies.The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges.A low-cost approach to electronic excitation energies based on the driven similarity renormalization group.Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution.The electronic character of PTCDA thin films in comparison to other perylene-based organic semi-conductors: ab initio-, TD-DFT and semi-empirical computations of the opto-electronic properties of large aggregates.Correlation correction to configuration interaction singles from coupled cluster perturbation theory.Implementation of the Bethe-Salpeter equation in the TURBOMOLE program.UV excitations of halons.Approximating electronically excited states with equation-of-motion linear coupled-cluster theory.Development of a Novel Index for Analysis of Electronically Excited States.Vertical excitation energies from the adiabatic connection.Excited states with internally contracted multireference coupled-cluster linear response theory.The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules: efficient implementation and benchmarking.Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies.Photoinduced water splitting via benzoquinone and semiquinone sensitisation.Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine.A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques.Ionization potentials of adenine along the internal conversion pathwaysExcited-state calculations with TD-DFT: from benchmarks to simulations in complex environmentsPerformance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengthsQM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous SolutionChoosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyesElectronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides
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P2860
Benchmarks of electronically excited states: Basis set effects on CASPT2 results
description
im November 2010 veröffentlichter wissenschaftlicher Artikel
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wetenschappelijk artikel
@nl
наукова стаття, опублікована в листопаді 2010
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name
Benchmarks of electronically excited states: Basis set effects on CASPT2 results
@en
Benchmarks of electronically excited states: Basis set effects on CASPT2 results
@nl
type
label
Benchmarks of electronically excited states: Basis set effects on CASPT2 results
@en
Benchmarks of electronically excited states: Basis set effects on CASPT2 results
@nl
prefLabel
Benchmarks of electronically excited states: Basis set effects on CASPT2 results
@en
Benchmarks of electronically excited states: Basis set effects on CASPT2 results
@nl
P2860
P356
P1476
Benchmarks of electronically excited states: Basis set effects on CASPT2 results
@en
P2093
Mario R. Silva-Junior
Marko Schreiber
P2860
P304
P356
10.1063/1.3499598
P407
P577
2010-11-07T00:00:00Z