Basis set convergence studies of Hartree–Fock calculations of molecular properties within the resolution of the identity approximation
✍ Scribed by Artemyev, Alexander; Bibikov, Anton; Zayets, Valentin; Bodrenko, Igor
- Book ID
- 121759334
- Publisher
- American Institute of Physics
- Year
- 2005
- Tongue
- English
- Weight
- 281 KB
- Volume
- 123
- Category
- Article
- ISSN
- 0021-9606
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📜 SIMILAR VOLUMES
Gaussian basis sets for atomic one-electron systems have been optimtzed by straight mmtmr~atron of the electronic ground-state eigenvalue of the finite basis set representation of the Dirac operator, using the "kinetic energy balance" procedure in conjunction with appropriate additional variational
Gaussian basis sets leading to wavefunctions with atomic total energies within I m&, of the Hartree-Fock values were prepared using the well-tempered formula for atoms Ga through Rn. Recently, Huzinaga and Miguel [I], improving upon the earlier work [ 21, reported results of matrix