A GENERAL-PURPOSE EXCHANGE-CORRELATION ENERGY FUNCTIONAL

被引：86

作者：

LAMING, GJ

TERMATH, V

HANDY, NC

机构：

[1] University Chemical Laboratory, Cambridge, CB2 IEW, Lensfield Road

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 99卷 / 11期

关键词：

D O I：

10.1063/1.465598

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：

We report a new exchange-correlation functional which incorporates the LYP correlation functional of Lee, Yang, and Parr gives improved molecular geometries and dissociation energies over the standard Becke-LYP composite functional for the 33 molecules in a reduced G2 data set.

引用

页码：8765 / 8773

页数：9

共 51 条

[31] DENSITY-FUNCTIONAL EXCHANGE CORRELATION THROUGH COORDINATE SCALING IN ADIABATIC CONNECTION AND CORRELATION HOLE
LEVY, M
[J]. PHYSICAL REVIEW A, 1991, 43 (09): : 4637 - 4646
[32] HELLMANN-FEYNMAN, VIRIAL, AND SCALING REQUISITES FOR THE EXACT UNIVERSAL DENSITY FUNCTIONALS - SHAPE OF THE CORRELATION POTENTIAL AND DIAMAGNETIC SUSCEPTIBILITY FOR ATOMS
LEVY, M
PERDEW, JP
[J]. PHYSICAL REVIEW A, 1985, 32 (04): : 2010 - 2021
[33] Levy M., 1990, ADV QUANTUM CHEM, V21, P69
[34] STUDY OF ELECTRONIC-STRUCTURE OF MOLECULES .22. CORRELATION ENERGY CORRECTIONS AS A FUNCTIONAL OF HARTREE-FOCK TYPE DENSITY AND ITS APPLICATION TO HOMONUCLEAR DIATOMIC-MOLECULES OF SECOND ROW ATOMS
LIE, GC
CLEMENTI, E
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (04) : 1288 - 1296
[35] STUDY OF ELECTRONIC-STRUCTURE OF MOLECULES .21. CORRELATION ENERGY CORRECTIONS AS A FUNCTIONAL OF HARTREE-FOCK DENSITY AND ITS APPLICATION TO HYDRIDES OF SECOND ROW ATOMS
LIE, GC
CLEMENTI, E
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (04) : 1275 - 1287
[36] RESULTS OBTAINED WITH THE CORRELATION-ENERGY DENSITY FUNCTIONALS OF BECKE AND LEE, YANG AND PARR
MIEHLICH, B
SAVIN, A
STOLL, H
PREUSS, H
[J]. CHEMICAL PHYSICS LETTERS, 1989, 157 (03) : 200 - 206
[37] KOHN-SHAM BOND LENGTHS AND FREQUENCIES CALCULATED WITH ACCURATE QUADRATURE AND LARGE BASIS-SETS
MURRAY, CW
LAMING, GJ
HANDY, NC
AMOS, RD
[J]. CHEMICAL PHYSICS LETTERS, 1992, 199 (06) : 551 - 556
[38] QUADRATURE SCHEMES FOR INTEGRALS OF DENSITY FUNCTIONAL THEORY
MURRAY, CW
HANDY, NC
LAMING, GJ
[J]. MOLECULAR PHYSICS, 1993, 78 (04) : 997 - 1014
[39] Parr R, 1989, DENSITY FUNCTIONAL T
[40] DENSITY-FUNCTIONAL APPROXIMATION FOR THE CORRELATION-ENERGY OF THE INHOMOGENEOUS ELECTRON-GAS
PERDEW, JP
[J]. PHYSICAL REVIEW B, 1986, 33 (12): : 8822 - 8824

← 1 2 3 4 5 6 →