LOCAL-DENSITY COMPONENT OF THE LEE-YANG-PARR CORRELATION-ENERGY FUNCTIONAL

被引:39
作者
LEE, CT
SOSA, C
机构
[1] Cray Research, Inc., Eagan, MN 55121
关键词
D O I
10.1063/1.466706
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 indicated 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-held (SCF) approach.
引用
收藏
页码:9018 / 9024
页数:7
相关论文
共 47 条
[1]   COMPACT BASIS-SETS FOR LCAO-LSD CALCULATIONS .1. METHOD AND BASES FOR SC TO ZN [J].
ANDZELM, J ;
RADZIO, E ;
SALAHUB, DR .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (06) :520-532
[2]   DENSITY FUNCTIONAL GAUSSIAN-TYPE-ORBITAL APPROACH TO MOLECULAR GEOMETRIES, VIBRATIONS, AND REACTION ENERGIES [J].
ANDZELM, J ;
WIMMER, E .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (02) :1280-1303
[3]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .1. THE EFFECT OF THE EXCHANGE-ONLY GRADIENT CORRECTION [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (03) :2155-2160
[4]   DENSITY FUNCTIONAL CALCULATIONS OF MOLECULAR-BOND ENERGIES [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (08) :4524-4529
[5]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .2. THE EFFECT OF THE PERDEW-WANG GENERALIZED-GRADIENT CORRELATION CORRECTION [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (12) :9173-9177
[6]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[7]   GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].
CEPERLEY, DM ;
ALDER, BJ .
PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569
[8]  
Chase M.W., 1985, JANAF THERMOCHEMICAL, V3rd
[9]   APPROXIMATE CALCULATION OF CORRELATION ENERGY FOR CLOSED SHELLS [J].
COLLE, R ;
SALVETTI, O .
THEORETICA CHIMICA ACTA, 1975, 37 (04) :329-334
[10]   GROUND-STATE CORRELATION ENERGIES FOR 2-ELECTRON TO 10-ELECTRON ATOMIC IONS [J].
DAVIDSON, ER ;
HAGSTROM, SA ;
CHAKRAVORTY, SJ ;
UMAR, VM ;
FISCHER, CF .
PHYSICAL REVIEW A, 1991, 44 (11) :7071-7083