The results of variational calculations on the helium dimer at the van der Waals minimum are presented. A wavefunction in the form of a linear combination of explicitly correlated Gaussian functions is employed. It enables one to achieve an accuracy of a fraction of a microhar~e. The lowest upper bo
Explicitly correlated Gaussian functions in variational calculations: the ground state of helium dimer
β Scribed by KOMASA, JACEK; RYCHLEWSKI, JACEK
- Book ID
- 120606672
- Publisher
- Taylor and Francis Group
- Year
- 1997
- Tongue
- English
- Weight
- 197 KB
- Volume
- 91
- Category
- Article
- ISSN
- 0026-8976
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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
The electronic energy of atoms and molecules may be evaluated accurately by the use of wave functions where the interelectronic distances are explicitly present. In particular, explicitly correlated Gaussian-type functions make these types of calculations feasible and computationally tractable even
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