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Simple relationship between total molecular correlation energies and LMO sizes

✍ Scribed by M. R. Peterson; R. A. Poirier; R. Daudel; I. G. Csizmadia

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
355 KB
Volume
19
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

As an alternative to the density functional approach to estimating total molecular correlation energies, the equation E~corr~=βˆ’0.06593 βˆ‘ R, where R~i~=γ€ˆr^2^〉 and i runs over the localized molecular orbitals was fitted to 25 STO‐3__G__ data points with a root‐mean‐square error of 0.025 hartree. Other more general equations were tried but no significant improvement was observed in the fit.

πŸ“œ SIMILAR VOLUMES

A relationship between the sizes and ene
A relationship between the sizes and energies of localized molecular orbitals. I. A study of selected first-row hydrides
✍ R. Daudel; J. D. Goddard; I. G. Csizmadia πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 405 KB

## Abstract __Ab initio__ calculations have been performed on selected first‐row hydrides with a large Gaussian basis set. Energy localized molecular orbitals (LMO'S) were computed and analysed in terms of their sizes and shapes. The total molecular electronic energy was partitioned into components