The vertical excitation energies and a lifetime of the two lowest singlet excited states of the conjugated polyenes from C2 to C22: Ab initio, DFT, and semiclassical MNDO‐MD simulations
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27040
Abstract: Electronic excited states in the series of polyene molecules were explored. Optimal ground‐state geometry was used for the evaluation of vertical excitation energies. Results of a chosen set of functionals were compared to post‐HF methods… read more here.
Keywords: state; excited states; vertical excitation; mndo ... See more keywords
Excitation energies through Becke’s exciton model within a Cartesian-grid KS DFT
Sign Up to like & getrecommendations! Published in 2021 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-020-02699-5
Abstract: Photon-induced electronic excitations are ubiquitously observed in organic chromophore. In this context, we present a simple, alternative time-independent DFT procedure, for the computation of single-particle excitation energies, in particular, the lower bound excited singlet states,… read more here.
Keywords: becke exciton; exciton model; excitation; within cartesian ... See more keywords
Natural transition orbitals for the calculation of correlation and excitation energies
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.04.083
Abstract: Abstract We propose a scheme to reduce the virtual space in the second-order approximate coupled-cluster singles-and-doubles (CC2) method, allowing for an accurate description of both ground-state correlation and excitation energies. A set of natural virtual… read more here.
Keywords: natural transition; correlation excitation; excitation; excitation energies ... See more keywords
Overlap integrals and excitation energies calculations in trivalent lanthanides 4f orbitals in pairs Ln-L (L = Ln, N, O, F, P, S, Cl, Se, Br, and I)
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137884
Abstract: Abstract In this work, DFT-based calculations of overlap integrals (ρ) and excitations energies (Δe) associated with the diatomic-like pairs Ln3+-Ligand and Ln-Ln’ are presented. The ρ and Δe quantities are useful for the calculations of… read more here.
Keywords: overlap integrals; trivalent lanthanides; energies calculations; integrals excitation ... See more keywords
Accurate Electronic Excitation Energies in Full-Valence Active Space via Bootstrap Embedding.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01221
Abstract: Fragment embedding has been widely used to circumvent the high computational scaling of using accurate electron correlation methods to describe the electronic ground states of molecules and materials. However, similar applications that utilize fragment embedding… read more here.
Keywords: full valence; fragment embedding; energies full; bootstrap embedding ... See more keywords
All-Electron BSE@GW Method for K-Edge Core Electron Excitation Energies.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01180
Abstract: We present an accurate computational approach to calculate absolute K-edge core electron excitation energies as measured by X-ray absorption spectroscopy. Our approach employs an all-electron Bethe-Salpeter equation (BSE) formalism based on GW quasiparticle energies (BSE@GW)… read more here.
Keywords: bse method; excitation; electron; excitation energies ... See more keywords
Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00686
Abstract: We apply the renormalized singles (RS) Green's function in the Bethe-Salpeter equation (BSE)/GW approach to predict accurate neutral excitation energies of molecular systems. The BSE calculations are performed on top of the GRSWRS method, which… read more here.
Keywords: bse grswrs; excitation; renormalized singles; excitation energies ... See more keywords
An EOM-CCSD-PCM Benchmark for Electronic Excitation Energies of Solvated Molecules.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.6b01053
Abstract: In this work, we benchmark the equation of motion coupled cluster with single and double excitations (EOM-CCSD) method combined with the polarizable continuum model (PCM) for the calculation of electronic excitation energies of solvated molecules.… read more here.
Keywords: eom ccsd; excitation energies; ccsd pcm; pcm ... See more keywords
Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.9b00476
Abstract: We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient is a robust protocol to… read more here.
Keywords: monte carlo; excitation energies; quantum monte;
Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00535
Abstract: Multireference perturbation theory (MR-PT2, e.g., MS-CASPT2) and multiconfiguration pair-density functional theory (MC-PDFT) use a multiconfigurational wave function as the reference wave function, and this can be generated, for example, by the complete active space self-consistent… read more here.
Keywords: space; active space; scheme; spin ... See more keywords
Accuracy of spin-component scaled CC2 excitation energies and potential energy surfaces.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00676
Abstract: Benchmark calculations with the Spin-Component-Scaled CC2 variants SCS-CC2 and SOS-CC2 are presented for the electronically excited valence and Rydberg states of small and medium sized molecules. Besides the vertical excitation energies and excited state gradients,… read more here.
Keywords: potential energy; spin component; energy surfaces; excitation energies ... See more keywords