Many-electron explicitly correlated Gaussian functions. II. Ground state of the helium molecular ion He+2
β Scribed by Cencek, Wojciech; Rychlewski, Jacek
- Book ID
- 120444549
- Publisher
- American Institute of Physics
- Year
- 1995
- Tongue
- English
- Weight
- 440 KB
- Volume
- 102
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.468682
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π SIMILAR VOLUMES
Explicitly correlated Gaussian functions with $ ; exp( -P62) factors have been used in variational calculations of the ground state of the helium atom. Additional correlation factors in the form of even powers of rii were introduced to the Gaussian functions with exponential correlation components b
## Abstract Explicitly correlated Gaussian functions have been used in variational calculations on the ground state of the helium atom. The major problem of this application, as well as in other applications of the explicitly correlated Gaussian functions to compute electronic energies of atoms and
It is demonstrated that variational calculations based on explicitly correlated Gaussian functions for the hydrogen molecule in its ground state lead to energies of the same level of accuracy as those based on the Kotos-Wolniewicz functions. The energies obtained are the lowest reported so far, in c