The use of correlated Gaussian wavefunctions for the calculation of chemical energies for small systems
β Scribed by S. J. Fraser; J. W. Linnett
- Book ID
- 104792224
- Publisher
- Springer
- Year
- 1972
- Tongue
- English
- Weight
- 710 KB
- Volume
- 28
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
It is demonstrated that the use of a Gaussian charge distribution to represent the nucleus is advantageous in relativistic quantum chemical basis set expansion calculations. It removes the singularity at the origin of the Dirac wavefunction, leading to a more rapid convergence of the ground-state en
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