A Natural Orbital Based Energy Calculation for Helium Hydride and Lithium Hydride

Bender, Charles F.; Davidson, Ernest R.

doi:10.1021/j100880a036

Cited by 363 publications

(88 citation statements)

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“…Natural orbitals constructed through such an iterative method can rapidly build in additional contributions from high-lying shells, thereby potentially further accelerating convergence [20,49].…”

Section: Discussionmentioning

confidence: 99%

Natural orbital description of the halo nucleus 6He

et al. 2017

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Ab initio calculations of nuclei face the challenge of simultaneously describing strong short-range internucleon correlations and the long-range properties of weakly-bound halo nucleons. Natural orbitals, which diagonalize the one-body density matrix, provide a basis which is better matched to the physical structure of the many-body wave function. We demonstrate that the use of natural orbitals significantly improves convergence for ab initio no-core configuration interaction calculations of the neutron halo nucleus 6 He, relative to the traditional oscillator basis.

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Section: Discussionmentioning

confidence: 99%

Natural orbital description of the halo nucleus 6He

et al. 2017

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“…, and mn represents 37f, 4n, 5n, 6n, Note that the 3 n coupling of the last two orbitals is .retained in all the (8) above configuratiC?ns. By analogy with the closed-shell case, then, the iterative natural orbital procedure applied to a wave function consisting of all configurations ( 1) through ( 8) will yield the true SCF wave function for the lowest 3 rr state.of CO.…”

Section: Theoretical Motivation and Approachmentioning

confidence: 99%

Geometries of the excited electronic states of HCN

Schwenzer

O'Neil

Schaefer

et al. 1974

The Journal of Chemical Physics

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Ab initio quantum mechanical electronic structure calculations have been carried out for the ground state and 12 low-lying (< 10 eV) excited states of HCN. A contract,ed gaussian basis set of essentially double zeta quality was employed. A new theoretical approach, which sho1.,1.ld be widely applicable, was applied to the excited electronic states. First one selects a physically meaningful set of orbitals, which, hopefully, will be about equally suitable for all the electronic states of interest. After selecting a single configuration to described each electronic state, configuration interaction, is performed including all configurations differing by one orbital from any of the selected reference configurations. The method appears to be one of the simplest capable of treating several states of the same symmetry. (1) where the triplet coupling of the unfilled 5cr and 2TI orbitals has been indicated.If one has obtained the correct SCF wave function for the 3 rr state then the following single excitations will have vanishing matrix elements with ~SCF:(lcr ncr 1 r+) 2cr 2 3cr 2 2 4 4cr ln ( 5cr 2TI 3rr)1cr 2 (2cr ncr lE+) 3cr 2 4cr 2 1TI 4 (5cr 2n 3rr)1cr 2 2cr 2 ( 3cr ncr lE+) 4cr 2 1TI 4 (5cr 2TI 3rr) (4) 1cr 2 2cr 2 3

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“…All Hartree-Fock results: Cade and Huo (1967a, b) b. Bender and Davidson (1966) c. Sanders and Krauss (1967) Gilbert and Wahl (1967a) b. Reagan et al (1963) c.…”

Section: One Electron Properties : Introductionmentioning

confidence: 99%

Compendium of ab initio calculations of molecular energies and properties

Krauß¹

1967

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A Natural Orbital Based Energy Calculation for Helium Hydride and Lithium Hydride

Cited by 363 publications

References 2 publications

Natural orbital description of the halo nucleus 6He

Natural orbital description of the halo nucleus 6He

Geometries of the excited electronic states of HCN

Compendium of ab initio calculations of molecular energies and properties

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