PRODEN - A NEW PROGRAM FOR CALCULATING INTEGRATED PROJECTED POPULATIONS

被引：3

作者：

AGRAFIOTIS, DK ^{[1
]}

TANSY, B ^{[1
]}

STREITWIESER, A ^{[1
]}

机构：

[1] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1990年 / 11卷 / 09期

关键词：

D O I：

10.1002/jcc.540110914

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Two new computational methods for the evaluation and partitioning of projected, planar, and averaged slab electron densities, implemented in the program PRODEN, are presented. The new algorithms for the projection, demarcation, and integration of electron densities are described and evaluated in terms of speed and numerical accuracy. Integrated Projected Populations are analyzed and some of the advantages and limitations of the methods are discussed. Copyright © 1990 John Wiley & Sons, Inc.

引用

页码：1101 / 1110

页数：10

共 25 条

[1]

AGRAFIOTIS DK, 1990, UNPUB GRAFPAK QUANTU

[2] METHOD OF BIVARIATE INTERPOLATION AND SMOOTH SURFACE FITTING BASED ON LOCAL PROCEDURES [J].