A STANDARD GRID FOR DENSITY-FUNCTIONAL CALCULATIONS

被引：457

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 [J].

ANDZELM, J ;

WIMMER, E .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (02) :1280-1303

[3]

[Anonymous], 1970, HDB MATH FNCTIONS

[4] A MULTICENTER NUMERICAL-INTEGRATION SCHEME FOR POLYATOMIC-MOLECULES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (04) :2547-2553

[5] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

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 [J].

DELLEY, B .

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 [J].

GILL, PMW ;

JOHNSON, BG ;

POPLE, JA ;

FRISCH, MJ .

CHEMICAL PHYSICS LETTERS, 1992, 197 (4-5) :499-505

← 1 2 3 4 →