Application of explicitly correlated Gau
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Eric Schwegler; Pawel M. Kozlowski; Ludwik Adamowicz
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Article
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1993
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John Wiley and Sons
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English
โ 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