Interatomic potential for the X1Σ state of Be2, revisited

Røeggen, I.; Veseth, L.

doi:10.1002/qua.20222

Cited by 58 publications

(73 citation statements)

References 17 publications

(29 reference statements)

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“…An extensive bibliography of calculations published prior to this date can be found in Refs. [31] and [32]. Probably the most reliable calculations given thus far for the beryllium dimer are those of Patkowski et al [32], giving 938 ± 15 cm −1 , and Koput [36], 935 ± 10 cm −1 .…”

Section: All-electron Ccsd(t)mentioning

confidence: 97%

“…This task, however, is far from being trivial. A brief inspection of values available in the literature reveals that estimations from 65 cm −1 [83] to as large as 89 cm −1 [31] were obtained. Because of the fulfilment of the nuclear cusp condition, the STOs basis used in the present work can be expected to be more suitable for the description of core region than the GTOs used thus far.…”

Section: Beryllium Dimer a Four-electron (Valence) Contributionmentioning

confidence: 99%

“…Since now, a large number of theoretical works entirely devoted to study of the beryllium dimer have been published and a more detailed bibliography is given elsewhere [31,32]. The interaction energy is typically determined to be within the range of 200-1000 cm −1 and it varies with the level of theory and quality of the basis sets used.…”

Section: Introductionmentioning

confidence: 99%

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Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. III. Case study of the beryllium dimer

et al. 2015

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In this paper we present results of ab-initio calculations for the beryllium dimer with basis set of Slater-type orbitals (STOs). Nonrelativistic interaction energy of the system is determined using the frozen-core full configuration interaction calculations combined with high-level coupled cluster correction for inner-shell effects. Newly developed STOs basis sets, ranging in quality from double to sextuple zeta, are used in these computations. Principles of their construction are discussed and several atomic benchmarks are presented. Relativistic effects of order α 2 are calculated perturbatively by using the Breit-Pauli Hamiltonian and are found to be significant. We also estimate the leading-order QED effects. Influence of the adiabatic correction is found to be negligible. Finally, the interaction energy of the beryllium dimer is determined to be 929.0 ± 1.9 cm −1 , in a very good agreement with the recent experimental value. The results presented here appear to be the most accurate ab-initio calculations for the beryllium dimer available in the literature up to date and probably also one of the most accurate calculations for molecular systems containing more than four electrons.

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Section: All-electron Ccsd(t)mentioning

confidence: 97%

Section: Beryllium Dimer a Four-electron (Valence) Contributionmentioning

confidence: 99%

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Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. III. Case study of the beryllium dimer

et al. 2015

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“…Despite this, the CD does not seem to have received much attention in the quantum chemistry community. There are notable exceptions, especially the developments by Røeggen and co-workers who have used the Cholesky decomposition of the two-electron integrals in the implementation of geminal models [25][26][27][28][29][30]. The use of the CD in connection with the calculation of derivative integrals has been discussed by O'Neal and Simons [31].…”

Section: Introductionmentioning

confidence: 99%

Cholesky Decomposition Techniques in Electronic Structure Theory

Aquilante

Boman

Boström

et al. 2011

Challenges and Advances in Computational Chemistry and Physics

114

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We review recently developed methods to efficiently utilize the Cholesky decomposition technique in electronic structure calculations. The review starts with a brief introduction to the basics of the Cholesky decomposition technique. Subsequently, examples of applications of the technique to ab inito procedures are presented. The technique is demonstrated to be a special type of a resolution-of-identity or density-fitting scheme. This is followed by explicit examples of the Cholesky techniques used in orbital localization, computation of the exchange contribution to the Fock matrix, in MP2, gradient calculations, and so-called method specific

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“…For a more recent study on a beryllium dimer, see also Ref. 39. Clusters of three and more beryllium atoms have been much less studied.…”

Section: Introductionmentioning

confidence: 99%

Full configuration interaction calculation of Be3

Junquera‐Hernández

Sánchez‐Marín

Bendazzoli

et al. 2004

The Journal of Chemical Physics

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The full configuration interaction (FCI) study of the ground state of the neutral beryllium trimer has been performed using an atomic natural orbitals [3s2p1d] basis set. Both triangular and linear structures have been considered for the Be(3) cluster. The optimal geometry for the equilateral triangle has been calculated. The potential energy cut sections along the normal a(1)(') mode and one of the components of the e(') mode have then been studied. The FCI symmetric atomization potential of the linear cluster is also reported. It shows a secondary van der Waals minimum at a long bond distance. All singular points in the potential energy curves are characterized. Other properties, like dissociation energies D(e) and vibrational frequencies, have been estimated from a fourth-order fitting of a large range of points around the minima. The calculated FCI wave number values for the nu(1) and nu(2) normal modes are (467.33+/-0.43) cm(-1) and (390.77+/-0.56) cm(-1).

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Interatomic potential for the X¹Σ state of Be₂, revisited

Abstract: An extended geminal model has been applied to determine the interatomic potential for the X 1 ⌺ g ϩ state of Be 2 . By adopting a (23s, 10p, 8d, 6f, 3g, 2h) uncontracted Gaussian-type basis, the following spectroscopic parameters are obtained:

Cited by 58 publications

References 17 publications

Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. III. Case study of the beryllium dimer

Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. III. Case study of the beryllium dimer

Cholesky Decomposition Techniques in Electronic Structure Theory

Full configuration interaction calculation of Be3

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