Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods.
about
Peroxyacetyl radical: electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state.Theoretical and numerical assessments of spin-flip time-dependent density functional theory.Computation of molecular vibrational frequencies using anomalous harmoniclike potentials.Symmetry breaking in a nutshell: the odyssey of a pseudo problem in molecular physics. The X̃(2)Σ(u)(+) BNB case revisited.Analytic energy gradients for the orbital-optimized second-order Møller-Plesset perturbation theory.Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane.Theoretical study on low-lying states of Ga2X (X = P, As) with coupled-cluster approaches.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.Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation 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.Troubleshooting time-dependent density-functional theory for photochemical applications: oxirane.Orbital-optimized coupled-electron pair theory and its analytic gradients: accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions.Pseudo Jahn-Teller coupling in trioxides XO3((0,1,-1)) with 22 and 23 valence electrons.Note: Is it symmetric or not?Analysis and classification of symmetry breaking in linear ABA-type triatomics.Do non-centro-symmetric linear X-Y-X molecules exist? The case for the (I)2Pi(u) state of CuCl2.Real or artifactual symmetry breaking in the BNB radical: a multireference coupled cluster viewpoint.SASS: a symmetry adapted stochastic search algorithm exploiting site symmetry.Even-odd product variation of the C(n)(+) + D(2) (n = 4-9) reaction: complexity of the linear carbon cation electronic states.
P2860
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P2860
Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods.
description
2004 nî lūn-bûn
@nan
2004 թուականի Ապրիլին հրատարակուած գիտական յօդուած
@hyw
2004 թվականի ապրիլին հրատարակված գիտական հոդված
@hy
2004年の論文
@ja
2004年論文
@yue
2004年論文
@zh-hant
2004年論文
@zh-hk
2004年論文
@zh-mo
2004年論文
@zh-tw
2004年论文
@wuu
name
Real versus artifactual symmet ...... , and coupled-cluster methods.
@ast
Real versus artifactual symmet ...... , and coupled-cluster methods.
@en
type
label
Real versus artifactual symmet ...... , and coupled-cluster methods.
@ast
Real versus artifactual symmet ...... , and coupled-cluster methods.
@en
prefLabel
Real versus artifactual symmet ...... , and coupled-cluster methods.
@ast
Real versus artifactual symmet ...... , and coupled-cluster methods.
@en
P2093
P2860
P356
P1476
Real versus artifactual symmet ...... , and coupled-cluster methods.
@en
P2093
Gregory S Tschumper
Nicholas J Russ
T Daniel Crawford
P2860
P304
P356
10.1063/1.1687336
P407
P577
2004-04-01T00:00:00Z