Effective core potential parameters for first- and second-row atoms
- 15 February 1987
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 86 (4), 2176-2184
- https://doi.org/10.1063/1.452115
Abstract
An improved effective core potential (ECP) technique is described and used to give ECP parameters for the atoms of the first two rows of the periodic table. A given basis set is parametrized which allows for a direct comparison with all-electron calculations. Extensive test calculations on first- and second-row molecules using the ECP have been performed, giving excellent agreement with the all-electron results at the SCF, CASSCF, and CI levels of treatment. Correlating and diffuse functions may be added without modifying the ECP parameters. The present ECP descriptions result in CPU time reductions of the order of 50% in addition to reduced disk storage.Keywords
This publication has 34 references indexed in Scilit:
- The structure of small metal clustersThe Journal of Chemical Physics, 1986
- Adsorbate ionicity and surface-dipole-moment changes: Cluster-model studies of Cl/Cu(100) and F/Cu(100)Physical Review Letters, 1986
- Use of effective core potentials in perturbation corrections to the Koopmans theorem: Vertical ionization potentials of Cl2, ClN3, and ClNCOInternational Journal of Quantum Chemistry, 1983
- A systematic preparation of new contracted Gaussian‐type orbital sets. III. Second‐row atoms from Li through neJournal of Computational Chemistry, 1980
- A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF MethodPhysica Scripta, 1980
- Some aspects of the model potential methodInternational Journal of Quantum Chemistry, 1978
- Generalized valence bond studies of the electronic states of methylenenickel and methylnickelJournal of the American Chemical Society, 1977
- A general pseudopotential model for molecules with many valence electronsMolecular Physics, 1975
- Configuration interaction calculations on the nitrogen moleculeInternational Journal of Quantum Chemistry, 1974
- New Method for Calculating Wave Functions in Crystals and MoleculesPhysical Review B, 1959