Hartree-Fock values of some atomic integrals useful in simplified LCAO-MO calculations for molecules: I. Atoms B, C, N, O, F

Inclusion of Hartree-Fock exchange in th

Inclusion of Hartree-Fock exchange in the density functional approach. Benchmark computations for diatomic molecules containing H, B, C, N, O, and F atoms

✍ Vincenzo Barone 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 577 KB

## AhStllWt Geometries, stabilities and spectroscopic properties of diatomic molecules containing H, B, C, N, 0, and F atoms have been studied using extended basis sets with recently introduced density functionals incorporating gradient corrections and some Hartree-Fock exchange. The errors on all