Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr

The performance of the Becke—Lee—Yang—Pa

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

✍ Peter M.W. Gill; Benny G. Johnson; John A. Pople; Michael J. Frisch 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 565 KB

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 a