The use of MIDI basis set at the correlated level

• Published in: Journal of molecular structure. Theochem 1991-11, Vol.236 (3), p.219-230
• Main Authors: Kozmutza, C., Ozoróczy, Zs, Tfirst, E., Kapuy, E.
• Format: Article
• Language: English
• Subjects: Atomic and molecular physics; Effects of atomic and molecular interactions on electronic structure; Electronic structure of atoms, molecules and their ions: theory; Environmental and solvent effects; Exact sciences and technology; Physics
• ISSN: 0166-1280; 1872-7999
• DOI: 10.1016/0166-1280(91)80014-Y

The H 2O + H 2O, the NH 3 + NH 3, the BH 3 + H 2O and the Ne + Ne systems have been studied in the supermolecule approach, using several medium sized basis sets (especially the so-called MIDI basis set). The calculations have been carried out by the use of localized molecular orbitals (LMOs). The dispersion interaction energies have been computed by a new method (Kozmutza and Kapuy; Int. J. Quantum Chem., 38 (1990) 665), whose essence lies in the use of LMO contributions at the correlated level. The method proposed seems to be useful for the H 2O + H 2O, the NH 3 + NH 3, and the Ne + Ne systems at different intermolecular distances, using the MIDI basis, but fails in describing correctly the correlation energy for the BH 3 + H 2O system.