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  • 1
    Electronic Resource
    Electronic Resource
    Minimal basis set MINI-1 — powerful tool for calculating of molecular interactions. I. Neutral complexes (1984)
    Springer
    Theoretical chemistry accounts 65 (1984), S. 279-290 
    Details
    ISSN: 1432-2234
    Keywords: Intermolecular interactions ; hydrogen-bonded complexes ; basis sets
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00548253
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    The minimal basis set MINI-1—powerful tool for calculating intermolecular interactions. II. Ionic complexes (1984)
    Springer
    Theoretical chemistry accounts 65 (1984), S. 291-302 
    Details
    ISSN: 1432-2234
    Keywords: Intermolecular interactions ; cation-molecule complexes ; anion-molecule complexes ; basis sets
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Optimum geometries and stabilization energies are determined for complexes of H2O, NH3, CH4, C2H4, CO, and N2 with metal cations including Li+, Na+, K+, Rb+, Be2+, Mg2+, Ca2+, Zn2+, and Al3+, for the complex (HO)2PO 2 − ...Mg2+ and for the complexes of water with F−, Cl−, and Br− by SCF calculations employing the MINI-1 minimal gaussian basis sets. The Boys-Bernardi method was used to evaluate the superposition error. Comparison with the extended basis set results revealed that the MINI-1 set gives uniformly good results for a broad variety of ionic complexes and therefore should be preferred to other small basis sets.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00548254
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
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