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Relativistic effects in <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potential studies of heavy metal compounds. Application to HgCl2, AuCl, and PtH
A method is described for obtaining l-dependent relativistic effective core potentials (ECPs) from Dirac–Fock self-consistent field atomic wave functions. These potentials are d...
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A formalism is developed for obtaining ab initio effective core potentials from numerical Hartree–Fock wavefunctions and such potentials are presented for C, N, O, F, Cl, Fe, Br...
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Abstract Compact contracted Gaussian basis sets introduced in the preceding article are tested for ab initio molecular calculations on molecules containing third‐row atoms (Na t...
<i>Ab initio</i>effective potentials for use in molecular quantum mechanics
We have investigated the method of effective potentials for replacing the core electrons in molecular calculations. The effective potential has been formulated in a way which si...
<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
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 ...
Publication Info
- Year
- 1973
- Type
- article
- Volume
- 58
- Issue
- 12
- Pages
- 5833-5835
- Citations
- 71
- Access
- Closed
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- DOI
- 10.1063/1.1679211