Local density component of the Lee–Yang–Parr correlation energy functional

Abstract

A systematic study of the local density component (LDC) of the Lee–Yang–Parr (LYP) correlation energy functional on several chemical systems is presented. A total of 22 equilibrium geometries, 28 reaction energies, and 22 atomization energies were calculated using the local density component of the Lee–Yang–Parr correlation energy functional (LDC‐LYP). The LDC‐LYP results were compared with the correlation energy functional of Vosko, Wilk, and Nusair (VWN), that was parametrized using the exact results of the uniform electron gas approximation. The calculations were performed with local density approximation(LDA) optimized Gaussian basis sets of the double‐zeta‐type plus polarization functions (DZVP2) and the A2 auxiliary basis sets for the density fitting. Comparison with experimental results indicates the geometries and energetics predicted with the LDC‐LYP component are in reasonable agreement with those predicted with the VWN approximation for the systems considered. Furthermore, the LDC‐LYP+BLYP perturbative approximation is in very good agreement, usually within 2 kcal/mol or less, when compared to the B‐LYP self‐consistent‐field (SCF) approach.