Note on the use of hard-core potentials in transfer reactions
✍ Scribed by J. Dobes̆
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 384 KB
- Volume
- 235
- Category
- Article
- ISSN
- 0375-9474
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📜 SIMILAR VOLUMES
The performance of effective core potentials adjusted at the Hartree-Fock level but applied in density functional calculations has been tested in a set of calculations using various basis sets and/or core potentials. Test molecules have been the first-row transition-metal carbonyls Cr(CO),, Fe(CO),,
Test calculations have shown that correlation energies calculated using the frozen-core approximation in programs, such as the Gaussian series, that assume the lowest MOs to be the core orbitals may be significantly in error. Some valence orbitals in systems involving the heavier alkali metals and e