Recent progress beyond the hartree-fock method for diatomic molecules: The method of optimized valence configurations

Wahl, Arnold C.; Bertoncini, P. J.; Das, G.; Gilbert, T. L.

doi:10.1002/qua.560010615

Cited by 52 publications

(4 citation statements)

References 86 publications

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“…Davidson [3] found that even with 50 configurations of natural-orbital form, only 90 % of the correlation energy for LiH could be accounted for. Wahl [6] substantiates this when he found that he could account for only about 80 % of the correlation energy of F, with 30 energy-optimized configurations.…”

Section: Introductionmentioning

confidence: 57%

Many-electron wave functions represented as naturally correlated pairs: I. Method and application to H2 and LiH

Rothenberg

2009

Int. J. Quantum Chem.

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A computational method for generating correlated wave functions for atoms and molecules is proposed. This procedure is: (1) find the Roothaan-Hartree-Fock orbitals for the system; (2) transform these orbitals to localized molecular orbitals{f,}; (3) introduce the explicit correlation factor K(r12) for each pair of interest by forming the correlated pair functionfi(l) f i ( 2 ) K(rl2), and analyze it into natural-orbital form; and (4) perform a configuration-interaction calculation using the configurations formed from the analysis in (3) within the separated pair approximation. This method has the advantage of giving the orbitals to be used for the calculation as well as selecting the configurations that are required. It appears that this method will find its greatest applicability in calculating the potential energy curves of polyatomic systems.

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Section: Introductionmentioning

confidence: 57%

Many-electron wave functions represented as naturally correlated pairs: I. Method and application to H2 and LiH

Rothenberg

2009

Int. J. Quantum Chem.

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“…31 See Sect. 3.1.7 above. to doubly-occupied orbitals and therefore retain many of the disadvantages of the R-H-F method (Wahl et al 1967).…”

Section: Ab Initio Calculation Of Wave Functions and Potential Surfacesmentioning

confidence: 99%

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Huebner

Barfield

2014

Astrophysics and Space Science Library

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“…These include F;[89, 901, Ne,[91], and Ar,[91].The He-He system has generated considerable interest. MC-SCF calculations have been performed for He-He [224], CI calculations were performed for the He-He Van der Waal's interaction[225], large CI calculations have been performed for the 'Z: , ' X : , ' X : states arising from triplet metastable He atoms[226], and for a number of He, states [227].…”

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confidence: 99%

Potential‐Energy Surface Considerations for Excited‐State Reactions

Kaufman

1975

Advances in Chemical Physics

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Recent progress beyond the hartree-fock method for diatomic molecules: The method of optimized valence configurations

Cited by 52 publications

References 86 publications

Many-electron wave functions represented as naturally correlated pairs: I. Method and application to H2 and LiH

Many-electron wave functions represented as naturally correlated pairs: I. Method and application to H2 and LiH

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Potential‐Energy Surface Considerations for Excited‐State Reactions

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