Empirical density functionals
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.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- February 1998
- DOI:
- 10.1016/S0009-2614(97)01282-7
- Bibcode:
- 1998CPL...284....6A