Local density component of the Lee–Yang–Parr correlation energy functional
- 15 June 1994
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 100 (12) , 9018-9024
- https://doi.org/10.1063/1.466706
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.Keywords
This publication has 32 references indexed in Scilit:
- Electronic structure calculations of 1,3‐dipolar cycloadditions using density functional and Hartree–Fock methodsInternational Journal of Quantum Chemistry, 1994
- Density functional description of transition structures using nonlocal corrections. Silylene insertion reactions into the hydrogen moleculeThe Journal of Chemical Physics, 1993
- Nonlocal density functional calculations: Comparison of two implementation schemesThe Journal of Chemical Physics, 1993
- Ground-state correlation energies for two- to ten-electron atomic ionsPhysical Review A, 1991
- Compact basis sets for LCAO‐LSD calculations. Part II: Tests for Cr2 and Ni4Journal of Computational Chemistry, 1985
- Beyond the local-density approximation in calculations of ground-state electronic propertiesPhysical Review B, 1983
- Ground State of the Electron Gas by a Stochastic MethodPhysical Review Letters, 1980
- A new computational approach to Slater’s SCF–Xα equationThe Journal of Chemical Physics, 1975
- Approximate calculation of the correlation energy for the closed shellsTheoretical Chemistry Accounts, 1975
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965