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Theoretica chimica acta

, Volume 65, Issue 4, pp 279–290 | Cite as

Minimal basis set MINI-1 — powerful tool for calculating of molecular interactions. I. Neutral complexes

  • Pavel Hobza
  • Joachim Sauer
Original Investigations

Abstract

The Huzinaga MINI-1 minimal basis set was applied to the following complexes: H3N...HF, H2O...HF, (HF)2, (H2O)2, HCN...HF, OCO...HF, HF...HNH2, (HCl)2, CH4...OH2 and (H3Si)2O...H2O. The optimized geometries and stabilization energies agree well with the 6–31G* values, while the computing time is reduced considerably. The MINI-1 basis set was further tested for the stacking structure of the ethylene dimer and the cyclic structure of the formamide...formamidine complex, where fair agreement with the 4–31G results was obtained. The normal vibrational frequencies calculated for some complexes are comparable to those evaluated at the 4–31G (6–31G) level.

Key words

Intermolecular interactions hydrogen-bonded complexes basis sets 

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Copyright information

© Springer-Verlag 1984

Authors and Affiliations

  • Pavel Hobza
    • 1
  • Joachim Sauer
    • 2
  1. 1.Institute of Hygiene and EpidemiologyPrague 10Czechoslovakia
  2. 2.Central Institute of Physical ChemistryAcademy of SciencesBerlinGerman Democratic Republic

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