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An application of correlation energy density functionals to atoms and molecules (1986)

Savin, A. ; Stoll, H. ; Preuss, H.

Springer

Theoretical chemistry accounts 70 (1986), S. 407-419

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ISSN: 1432-2234

Keywords: Correlation energy ; Density functional ; First-row atoms ; First-row hydrides ; First-row dimers

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract Four density functionals — including that recently introduced by Perdew ((1986) Phys Rev B33: 8822)—are tested for first-row atoms, hydrides and dimers. Calculated contributions of the correlation energy to the ionization potentials and electron affinities of atoms and to the dissociation energies of molecules are compared with “empirical” values which were reevaluated for this purpose. An improvement over Hartree-Fock is found in all cases if the self-interaction or the gradient correction are included in the density functional, although there is a rather large variation in the accuracy of the predictions.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00531922

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Pseudopotential calculations for methyl compounds of zinc and magnesium (1990)

Kaupp, M. ; Stoll, H. ; Preuss, H.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 11 (1990), S. 1029-1037

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: Pseudopotentials and valence basis sets to be used in calculations for organometallic compounds of zinc and magnesium have been tested in calculations for the M(CH3)n (M = Zn, Mg; n = 1,2) molecules. Valence correlation effects are treated at the SDCI and CEPA levels. The capability of a polarization potential on zinc to account for the valence shell contracting effect of core valence correlation is studied. Properties considered are geometries, force constants, Mulliken populations, ionization potentials, atomization, and binding energies. Differences in bonding between the two dimethyl compounds are discussed.

Additional Material: 1 Ill.