Minimal basis set MINI-1 — powerful tool for calculating of molecular interactions. I. Neutral complexes |
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| Authors: | Pavel Hobza Joachim Sauer |
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| Institution: | (1) Institute of Hygiene and Epidemiology, 100 42 Prague 10, Czechoslovakia;(2) Central Institute of Physical Chemistry, Academy of Sciences, 1199 Berlin, German Democratic Republic |
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| 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. |
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| Keywords: | Intermolecular interactions hydrogen-bonded complexes basis sets |
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