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Explicitly correlated Gaussian functions in variational calculations: the ground state of helium dimer

✍ 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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Explicitly correlated Gaussian functions
✍ Jacek Komasa; Jacek Rychlewski πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 256 KB

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
✍ Zhenghong Zhang; Ludwik Adamowicz πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 400 KB

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

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✍ Zhenghong Zhang; Pawel M. Kozlowski; Ludwik Adamowicz πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 477 KB

## 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

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✍ Eric Schwegler; Pawel M. Kozlowski; Ludwik Adamowicz πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 458 KB

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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✍ Jacek Rychlewski; Wojciech Cencek; Jacek Komasa πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 407 KB

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