The performance of the Becke—Lee—Yang—Parr (B—LYP) density functional theory with various basis sets

✍ Scribed by Peter M.W. Gill; Benny G. Johnson; John A. Pople; Michael J. Frisch

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 565 KB
• Volume: 197
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)85807-m

✦ Synopsis

The performance of a recently introduced hybrid of density functional theory and Hartree-Fock theory, the B-LYP/HF procedure, has been examined with a variety of basis sets. We 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. We 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.