Author/Authors :
Adamson، نويسنده , , Ross D and Gill، نويسنده , , Peter M.W and Pople، نويسنده , , John A، نويسنده ,
Abstract :
Using a set of accurate experimental data for calibration, we have constructed an empirical exchange-correlation density functional, EDF1. When applied self-consistently with the 6-31+G* basis set, EDF1 yields results in significantly better agreement with the experimental data than either the B-LYP or B3-LYP functional.
