The Performance of the Becke-Lee-Yang-Parr (B-LYP) Density Functional Theory with Various Basis-Sets

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作者：

PMW Gill，BG Johnson，JA Pople，MJ Frisch

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摘要：

The performance of a hybrid of density functional theory and Hartree-Fock theory, the B-LYP/HF procedure, has been examined with a variety of basis sets. The authors have found that even the relatively small 6-31G* basis set yields atomization energies, ionization potentials and proton affinities whose mean absolute error, compared with a large body of accurate experimental data, is only 6.45 kcal/mol. They have also found that the addition of a `higher-level correction' (of the type used in G2 theory) to the B-LYP/HF total energies reduces the mean absolute error to 4.14 kcal/mol

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关键词：

Theoretical or Mathematical/ density functional theory ionisation potential molecular dissociation energies molecular energy level calculations proton affinity/ Becke-Lee-Yang-Parr density functional theory higher-level correction molecule basis sets Hartree-Fock theory atomization energies ionization potentials proton affinities total energies/ A3115 General mathematical and computational developments for atoms and molecules