Electron–nuclear cusp check for self-consistent field wave functions for the neutral atoms from helium to uranium

William M. Westgate; Albert D. Byrne; Vedene H. Smith Jr.; Alfredo M. Simas

doi:10.1139/p86-238

Electron–nuclear cusp check for self-consistent field wave functions for the neutral atoms from helium to uranium

Canadian Journal of Physics ◽

10.1139/p86-238 ◽

1986 ◽

Vol 64 (10) ◽

pp. 1351-1352 ◽

Cited By ~ 9

Author(s):

William M. Westgate ◽

Albert D. Byrne ◽

Vedene H. Smith Jr. ◽

Alfredo M. Simas

Keyword(s):

Electron Density ◽

Wave Functions ◽

Neutral Atoms ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Field Wave

The values of the electron density ρ(0), its derivative at the nucleus ρ′(0), and the electron (e)–nuclear (n) cusp ratio Cen = –ρ′(0)/2Zρ(0) are evaluated for the popular self-consistent field functions of Clementi and Roetti (helium to xenon) and McLean and McLean (cesium to uranium). The Cen's for these functions exhibit deviations from the exact value of one.

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Erratum: Electron–nuclear cusp check for self-consistent field wave functions for the neutral atoms from helium to uranium

Canadian Journal of Physics ◽

10.1139/p89-098 ◽

1989 ◽

Vol 67 (5) ◽

pp. 543-543 ◽

Cited By ~ 1

Author(s):

William M. Westgate ◽

Albert D. Byrne ◽

Vedene H. Smith Jr. ◽

Alfredo M. Simas

Keyword(s):

Wave Functions ◽

Neutral Atoms ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Field Wave

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Application of the saddle-point variational method to self-consistent-field wave functions

International Journal of Quantum Chemistry ◽

10.1002/qua.560240844 ◽

2009 ◽

Vol 24 (S17) ◽

pp. 401-405

Author(s):

William L. Luken ◽

Joseph M. Leonard ◽

John C. Culberson

Keyword(s):

Variational Method ◽

Saddle Point ◽

Wave Functions ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Field Wave

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Localised molecular orbitals in self-consistent field wave functions. Part X. The nature of electronegativity

Journal of the Chemical Society A Inorganic Physical Theoretical ◽

10.1039/j19660000656 ◽

1966 ◽

pp. 656 ◽

Cited By ~ 7

Author(s):

David Peters

Keyword(s):

Molecular Orbitals ◽

Wave Functions ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Field Wave

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373. Localised molecular orbitals in the self-consistent field wave functions of linear molecules. Part II. Atomic charges and dipole moments

Journal of the Chemical Society (Resumed) ◽

10.1039/jr9630002015 ◽

1963 ◽

pp. 2015 ◽

Cited By ~ 15

Author(s):

David Peters

Keyword(s):

Dipole Moments ◽

Molecular Orbitals ◽

Wave Functions ◽

The Self ◽

Atomic Charges ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Linear Molecules ◽

Field Wave

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Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00382 ◽

2016 ◽

Vol 12 (7) ◽

pp. 3208-3213 ◽

Cited By ~ 30

Author(s):

Dongxia Ma ◽

Giovanni Li Manni ◽

Jeppe Olsen ◽

Laura Gagliardi

Keyword(s):

Perturbation Theory ◽

Wave Functions ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Field Wave ◽

Second Order Perturbation Theory

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ChemInform Abstract: SELF-CONSISTENT FIELD WAVE FUNCTIONS OF BORON HYDRIDES AND IONS, B8H12, B9H15, B6H6(2-), B10H10(2-), AND B10H14(2-)

Chemischer Informationsdienst ◽

10.1002/chin.197415004 ◽

1974 ◽

Vol 5 (15) ◽

pp. no-no

Author(s):

JOHN H. JUN. HALL ◽

DENNIS S. MARYNICK ◽

WILLIAM N. LIPSCOMB

Keyword(s):

Wave Functions ◽

Boron Hydrides ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Field Wave

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ChemInform Abstract: ANALYTIC ENERGY SECOND DERIVATIVES FOR TWO-CONFIGURATION SELF-CONSISTENT-FIELD WAVE FUNCTIONS. APPLICATION TO TWISTED ETHYLENE AND TO THE TRIMETHYLENE DIRADICAL

Chemischer Informationsdienst ◽

10.1002/chin.198414054 ◽

1984 ◽

Vol 15 (14) ◽

Author(s):

Y. YAMAGUCHI ◽

Y. OSAMURA ◽

H. F. III SCHAEFER

Keyword(s):

Wave Functions ◽

Consistent Field ◽

Second Derivatives ◽

Self Consistent ◽

Self Consistent Field ◽

Field Wave

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Linear response calculations for large scale multiconfiguration self‐consistent field wave functions

The Journal of Chemical Physics ◽

10.1063/1.454885 ◽

1988 ◽

Vol 89 (6) ◽

pp. 3654-3661 ◽

Cited By ~ 183

Author(s):

Poul Jo/rgensen ◽

Hans Jo/rgen Aagaard Jensen ◽

Jeppe Olsen

Keyword(s):

Linear Response ◽

Large Scale ◽

Wave Functions ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Field Wave

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Analytical energy gradients for multiconfiguration self‐consistent field wave functions with frozen core orbitals

The Journal of Chemical Physics ◽

10.1063/1.460247 ◽

1991 ◽

Vol 94 (10) ◽

pp. 6708-6715 ◽

Cited By ~ 25

Author(s):

Thilo Busch ◽

Alessandra Degli Esposti ◽

Hans‐Joachim Werner

Keyword(s):

Wave Functions ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Field Wave

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Accurate Numerical Hartree–Fock Self-Consistent-Field Wave Functions for La+, Tm+, and Yb+

Canadian Journal of Physics ◽

10.1139/p72-100 ◽

1972 ◽

Vol 50 (7) ◽

pp. 708-709 ◽

Cited By ~ 1

Author(s):

K. M. S. Saxena

Keyword(s):

Rare Earth ◽

Virial Theorem ◽

Wave Functions ◽

Rare Earth Ions ◽

Radial Wave ◽

Hartree Fock ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Field Wave

Accurate numerical Hartree–Fock (HF) self-consistent-field (SCF) wave functions have been obtained for La+(4ƒ16S)3F and 1F, Tm+(4ƒ136S)3F and 1F, and Yb(4ƒ146S)2S rare-earth ions. In general, the total energy values have an accuracy of seven figures, the virial theorem is satisfied to seven significant digits, and the radial wave functions are self-consistent and without tail oscillations to three decimals. Several Hartree–Fock parameters are also evaluated with these functions.

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