Journal ArticleDOI
The polarizabilities of neon
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TLDR
In this article, the static dipole polarizability, second hyperpolarizability and dipole-dipole-quadrupole-four-rupole (DQ-4)-hyperpolarization for the Ne atom were computed using large Gaussian basis sets and coupled cluster wavefunctions.About:
This article is published in Chemical Physics Letters.The article was published on 1989-11-17. It has received 55 citations till now. The article focuses on the topics: Hyperpolarizability & Polarizability.read more
Citations
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Journal ArticleDOI
Ab initio energy‐adjusted pseudopotentials for the noble gases Ne through Xe: Calculation of atomic dipole and quadrupole polarizabilities
TL;DR: In this article, the relativistic pseudopotentials for the noble gases neon through xenon are presented together with corresponding optimized valence basis sets and used in calculations on the static dipole and quadrupole polarizabilities of the noble gas atoms.
Book ChapterDOI
Achieving Chemical Accuracy with Coupled-Cluster Theory
TL;DR: The state-of-the-art in coupled-cluster theory can be found at the CCSD(T)/spdfg level of theory as discussed by the authors with an average error of 0.21 degrees on average.
Journal ArticleDOI
Improved density functional theory results for frequency‐dependent polarizabilities, by the use of an exchange‐correlation potential with correct asymptotic behavior
S. J. A. van Gisbergen,V. P. Osinga,Oleg V. Gritsenko,R. van Leeuwen,J. G. Snijders,Evert Jan Baerends +5 more
TL;DR: In this paper, it was shown that the errors in atomic static dipole and quadrupole polarizabilities are reduced by almost an order of magnitude, if a recently proposed model potential with correct Coulombic long-range behavior is used.
Journal ArticleDOI
The calculation of frequency‐dependent polarizabilities as pseudo‐energy derivatives
Julia E. Rice,Nicholas C. Handy +1 more
TL;DR: In this paper, the frequency-dependent polarizabilities α(−ω;ω), β(−2 ω;ω,ω, ω), β (−2ω; ω,ω) and β( −ω;ω,0) were defined as energy derivatives, a pseudo-energy being defined as the expectation value of [H−i(∂/∂t].
Book ChapterDOI
Aspects of Non-Linear-Optical Calculations
TL;DR: In this article, a review of the field of non-linear optics is presented, which is governed by the interaction of electromagnetic radiation with matter; at molecular level this interaction polarizes charge distribution and alters the propagated field.
References
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Journal ArticleDOI
A fifth-order perturbation comparison of electron correlation theories
TL;DR: In this paper, a new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupledcluster models.
Journal ArticleDOI
Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory
Journal ArticleDOI
General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms
Jan Almlöf,Peter R. Taylor +1 more
TL;DR: In this paper, a general contraction scheme for Gaussian basis sets is presented, where the contraction coefficients are defined by the natural orbitals obtained from an atomic configuration interaction calculation, which provides an excellent basis for molecular electronic structure calculations, and large primitive sets can be contracted to only a few functions without significant loss in either the SCF or correlation energy.
Journal ArticleDOI
Towards a full CCSDT model for electron correlation
TL;DR: In this article, the effects of single, double, and triple excitation operators on electron correlation were analyzed and an alternate version of the approximate CCSDT•1 method was implemented.
Journal ArticleDOI
Atomic polarizabilities and shielding factors
TL;DR: In this article, a detailed discussion of the methods of calculating atomic polarizabilities and shielding factors and the relationships between them are demonstrated, and a more accurate procedure, the coupled Hartree-Fock approximation, is described.
Related Papers (5)
General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms
Jan Almlöf,Peter R. Taylor +1 more