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The ground state potential of the beryllium dimer
J. Stärck,Wilfried Meyer +1 more
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TLDR
In this article, an ab initio X1Σg+Be2 ground state potential is determined from all-electron SCF/valence-shell MR-CI calculations which account for core-valence correlation by an effective core polarization potential.About:
This article is published in Chemical Physics Letters.The article was published on 1996-08-16. It has received 53 citations till now. The article focuses on the topics: Ground state & Ab initio.read more
Citations
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Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified
TL;DR: The answer to the title question is negative: the standard basis sets of quantum chemistry appear to be biased toward the atom in the sense that basis set errors are larger for the dimer than the monomer.
Journal ArticleDOI
Interactions in diatomic dimers involving closed-shell metals.
TL;DR: It is shown that although the convergence problems become somewhat less severe with the increase of the atomic number, single-determinant-based methods do not provide reliable interaction energies for any of the investigated metallic dimers even at the level of the coupled-cluster method with single, double, and noniterative triple excitations [CCSD(T].
Journal ArticleDOI
The ground-state spectroscopic constants of Be_2 revisited
TL;DR: In this paper, the authors used ab initio calibration calculations combined with extrapolations towards the infinite-basis limit lead to ground-state dissociation energy of Be_2, D_e=944 \pm 25 1/cm, substantially higher than the accepted experimental value, and confirming recent theoretical findings.
Journal ArticleDOI
The ground-state spectroscopic constants of Be2 revisited
TL;DR: In this article, a ground-state dissociation energy of Be2, De=944±25 cm−1, substantially higher than the accepted experimental value, was computed using ab initio calibration calculations combined with infinite-basis limit extrapolations.
Journal ArticleDOI
Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI.
TL;DR: In this paper, the r 12 -MR-ACPF method is applied to the ground state (X 1 Σ g + ) potential of Be 2 A large [19s11p6d4f3g2h] basis set and a valence-CAS reference space (60 CSFs) are used at long range, the reference space is augmented by {3s, 3p} orbitals (568 CSFs), the calculated dissociation energy (898±8 cm −1 ) is considerably larger than the experimental estimate (790±30 cm −
References
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Journal ArticleDOI
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
TL;DR: In this paper, a direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors.
Journal ArticleDOI
An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients
K. T. Tang,J. Peter Toennies +1 more
TL;DR: In this paper, a simple expression for the radial dependent damping functions for the individual dispersion coefficients C2n for arbitrary even orders 2n was derived for the well region of the atom van der Waals potential with only five essential parameters A, b, C6, C8, and C10.
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Treatment of intershell correlation effects in ab initio calculations by use of core polarization potentials. Method and application to alkali and alkaline earth atoms
TL;DR: In this paper, a phenomenological core polarization potential (CPP) was proposed to account for intershell correlation effects in all-electron SCF and valence CI calculations, and a detailed analysis of core polarization effects on ionization energies, electron affinities, oscillator strengths, polarizabilities, van der Waals coefficients, the valence electron density, and spin densities.
Journal ArticleDOI
Effective convergence to complete orbital bases and to the atomic Hartree–Fock limit through systematic sequences of Gaussian primitives
TL;DR: In this paper, a simple procedure is given for finding expansions of atomic self-consistent field orbitals in terms of Gaussian primitives to arbitrarily high accuracy, and the method furthermore opens the first avenue so far for approaching complete basis sets through systematic sequences of atomic orbitals.
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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.
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Laser vaporization of beryllium: Gas phase spectrum and molecular potential of Be2
V. E. Bondybey,J. H. English +1 more