Intermolecular interaction from biorthogonal orbitals: new developments

New developments to compute the intermolecular interaction between two subsystems are proposed. They are based on biorthogonal orbitals and second quantization techniques. Test calculations have been performed on some geometrical configurations of a water dimer and on the strongly H-bonded OH − (H 2...

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Bibliographic Details
Published inMolecular physics Vol. 103; no. 6-8; pp. 825 - 840
Main Authors Weck, Gaétan, Kochanski, Elise, Gouyet, Jean-François
Format Journal Article
LanguageEnglish
Published Taylor & Francis Group 20.03.2005
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Summary:New developments to compute the intermolecular interaction between two subsystems are proposed. They are based on biorthogonal orbitals and second quantization techniques. Test calculations have been performed on some geometrical configurations of a water dimer and on the strongly H-bonded OH − (H 2 O) system. All second-order intermolecular and mixed (inter-intra) terms are included. The results are compared with previously published SAPT calculations and with MP2 supermolecule treatment. They are all generally in good agreement. However, the description of the repulsive wall is sensitive to the quality of the basis set. The choice of a suitable basis set for the strongly H-bonded system is especially delicate.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268970512331339350