Journal ArticleDOI
Alkali dimers ground-state calculations using pseudopotentials
Daniel Maynau,J.J. Daudey +1 more
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In this paper, ground-state calculations for alkali dimers were performed using a pseudopotential method derived from atomic ab initio Hartree-Fock calculations, and the influence of basis set size upon the results was underlined.About:
This article is published in Chemical Physics Letters.The article was published on 1981-07-15. It has received 52 citations till now. The article focuses on the topics: Projector augmented wave method & Pseudopotential.read more
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A proper account of core-polarization with pseudopotentials: single valence-electron alkali compounds
TL;DR: In this paper, a polarization potential is incorporated into semi-empirical and Hartree-Fock adjusted pseudopotentials, and very accurate results are obtained for the dimer and hydride ions of alkali elements up to K.
Journal ArticleDOI
Ground‐state properties of alkali dimers and their cations (including the elements Li, Na, and K) from ab initio calculations with effective core polarization potentials
Wolfgang Müller,Wilfried Meyer +1 more
TL;DR: In this article, all-electron SCF and valence CI calculations are performed for alkali dimer systems with consideration of intershell correlation effects by use of an effective core polarization potential (CPP), which contains only a single adjustable atomic parameter.
Journal ArticleDOI
Inclusion of core‐valence correlation effects in pseudopotential calculations. I. Alkali atoms and diatoms
TL;DR: In this paper, a simple procedure is developed to include the core-valence polarization and correlation effects in small metallic clusters of alkali atoms, as calculated from optimized limited valence basis sets, plays the dominant role.
Journal ArticleDOI
Cu and Ag as one‐valence‐electron atoms: Pseudopotential results for Cu2, Ag2, CuH, AgH, and the corresponding cations
Hermann Stoll,Patricio Fuentealba,Michael Dolg,J. Flad,László von Szentpály,Heinzwerner Preuss +5 more
TL;DR: In this paper, a spin-density functional formalism was used to model the core-valence correlation of the X+ cores and their point-charge behavior, and the results for the diatomics XH m+ and X m+ 2 (X=Cu, Ag; m=0, 1) were presented.
Journal ArticleDOI
Ground‐state properties of alkali dimers XY (X, Y=Li to Cs)
TL;DR: Pseudopotential configuration interaction (CI) calculations using large basis sets have been performed for all homonuclear and heteronuclear alkali dimers XY (X,Y=Li to Cs).
References
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Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions
TL;DR: In this article, the effect of configuration interaction by a Rayleigh-Schrodinger perturbation expansion when starting from a multiconfigurational wave function is calculated, and a barycentric defintion of H0 is proposed to ensure the cancellation of common diagrams in the calculated transition energies.
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Extended Hartree—Fock Wavefunctions: Optimized Valence Configurations for H2 and Li2, Optimized Double Configurations for F2
G. Das,Arnold C. Wahl +1 more
TL;DR: In this paper, a configuration mixing method of the following nature is developed and illustrated for H2, Li2, and F2, which is capable of handling homonuclear diatomic molecules using as many as ten configurations.
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The molecular electronic structure of the lowest 1Σ+g, 3Σ+u, 1Σ+u, 3Σ+g, 1Πu, 1Πg, 3Πu, and 3Πg states of Na2
TL;DR: In this paper, the multiconfiguration self-consistent field wave functions and potential energy curves for the lowest lying 1Σ+g, 1 Σ+u, 3Σ+, g, and 3Πu states of Na2 are reported, and they find the long range hump in the B 1 Πu curve to have its maximum height of 520 cm−1 above the separated atom asymptote at R=6.45±0.1
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Extended Hartree—Fock Ground‐State Wavefunctions for the Lithium Molecule
TL;DR: In this article, a configuration-mixing method is described for single-bonded diatomic molecules, in which both the orbitals from which the configurations are constructed, as well as the mixing coefficients, are optimized by way of solving SCF-type equations.
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Testing the arbitrariness and limits of a pseudopotential technique through calculations on the series of diatoms HF, AlH, HCl, AlF, AlCl, F2, Cl2
Michel Pelissier,Philippe Durand +1 more
TL;DR: In this article, the authors used a semi-local pseudopotential extracted from near Hartree-Fock atomic calculations; the shape of the inner part of the pseudoorbital, the analytic form of the pseudo-potential are shown to have less influence than the choice of the valence basis set which must be optimized.