The decomposition of intermolecular interaction energies in localized orbitals - Critical analysis and an invariance

Chemical Physics Letters

Volumn 370, Issue 3-4, 2003, Pages 338-344

  Reinhardt, Peter ^a  

^a LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0037436859     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(03)00138-6     Document Type: Article

References (15)

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3. MOLPRO is a package of ab initio programs written by H.J. Werner and P.J. Knowles with contributions from J. Almlöf et al., University of Stuttgart and Birmingham, 1998.
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8. Assigning orbitals to monomers can be done by several criteria. I chose for an analogon to Mulliken populations of the orbitals, i.e., the product of orbital expansion coefficients and overlap matrix elements.
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