A STANDARD GRID FOR DENSITY-FUNCTIONAL CALCULATIONS

被引：450

作者：

GILL, PMW ^{[1
]}

JOHNSON, BG ^{[1
]}

POPLE, JA ^{[1
]}

机构：

[1] CARNEGIE MELLON UNIV, DEPT CHEM, PITTSBURGH, PA 15213 USA

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 209卷 / 5-6期

基金：

美国国家科学基金会; 美国安德鲁·梅隆基金会;

关键词：

D O I：

10.1016/0009-2614(93)80125-9

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：

An efficient and reasonably accurate grid, designated SG-1, is proposed for use in density functional calculations Defined for all atoms from H to Ar, SG-1 is recommended as a standard grid, analogous to the various standard basis sets which are used in contemporary quantum chemistry. In calculations on systems of moderate size, the differences between SG-1 and very large grids are of the order of 0.2 kcal/mol, yet SG-1 is sufficiently small to be applied to large systems.

引用

页码：506 / 512

页数：7

共 39 条

[1] AMOS RD, 1992, CADPAC 5
[2] DENSITY FUNCTIONAL GAUSSIAN-TYPE-ORBITAL APPROACH TO MOLECULAR GEOMETRIES, VIBRATIONS, AND REACTION ENERGIES
ANDZELM, J
WIMMER, E
[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (02) : 1280 - 1303
[3] [Anonymous], 1970, HDB MATH FNCTIONS
[4] A MULTICENTER NUMERICAL-INTEGRATION SCHEME FOR POLYATOMIC-MOLECULES
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (04) : 2547 - 2553
[5] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
BECKE, AD
[J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
[6] BECKE AD, 1989, INT J QUANTUM CHEM, V23, P1280
[7] AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES
DELLEY, B
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) : 508 - 517
[8] Dirac PAM, 1930, P CAMB PHILOS SOC, V26, P376
[9] Frisch M. J, 1992, GAUSSIAN 92
[10] THE PERFORMANCE OF THE BECKE-LEE-YANG-PARR (B-LYP) DENSITY FUNCTIONAL THEORY WITH VARIOUS BASIS-SETS
GILL, PMW
JOHNSON, BG
POPLE, JA
FRISCH, MJ
[J]. CHEMICAL PHYSICS LETTERS, 1992, 197 (4-5) : 499 - 505

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