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Simple relationship between total molecular correlation energies and LMO sizes
Author(s) -
Peterson M. R.,
Poirier R. A.,
Daudel R.,
Csizmadia I. G.
Publication year - 1981
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560190104
Subject(s) - simple correlation , simple (philosophy) , square root , correlation , chemistry , physics , atomic orbital , root mean square , statistical physics , thermodynamics , mathematics , quantum mechanics , geometry , philosophy , epistemology , electron
As an alternative to the density functional approach to estimating total molecular correlation energies, the equation E corr =−0.06593 ∑ i =1 MR i −0.3916 , where R i =〈 r 2 〉 i ½and 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.