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Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
Ab initio effective core potentials (ECP's) have been generated to replace the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the transition metal atoms Sc ...
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Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
Ab initio effective core potentials (ECP's) have been generated to replace the innermost core electron for third-row (K–Au), fourth-row (Rb–Ag), and fifth-row (Cs–Au) atoms. The oute...

Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

J. Chem. Phys. 82, 284 (1985); doi:10.1063/1.448800

Issue Date: 1 January 1985

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Willard R. Wadt and P. Jeffrey Hay
Theoretical Division, MS J569, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
A consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ECP's are derived from all-electron numerical Hartree–Fock atomic wave functions and fit to analytical representations for use in molecular calculations. For Rb to Bi the ECP's are generated from the relativistic Hartree–Fock atomic wave functions of Cowan which incorporate the Darwin and mass–velocity terms. Energy-optimized valence basis sets of (3s3p) primitive Gaussians are presented for use with the ECP's. Comparisons between all-electron and valence-electron ECP calculations are presented for NaF, NaCl, Cl2, Cl<sub>2</sub><sup> - </sup>, Br2, Br<sub>2</sub><sup> - </sup>, and Xe<sub>2</sub><sup> + </sup>. The results show that the average errors introduced by the ECP's are generally only a few percent. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 29 December 1983; accepted 26 September 1984
Permalink: http://link.aip.org/link/?JCPSA6/82/284/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Ej
    Electronic structure of atoms and molecules: theory Specific calculations and results Ab initio LCAO and SCF calculations
  • 31.20.Rx
    Electronic structure of atoms and molecules: theory Specific calculations and results Valence bond calculations (ab initio or not); spin density and electron density calculations
  • YEAR: 1985

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (43)
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