A local interpolation scheme using no derivatives in quantum-chemical calculations

被引：66

作者：

Ishida, T ^{[1
]}

Schatz, GC

机构：

[1] Shizuoka Univ, Fac Engn, Ohya, Shizuoka 4228529, Japan

[2] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 314卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(99)00881-7

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 scheme using interpolant moving least squares (IMLS) combined with Shepard interpolation is proposed to describe potential energy surfaces (PES). This scheme does not require any derivatives in quantum-chemical calculations to construct a PES, in contrast to previously developed schemes based on Shepard interpolation alone. In addition, the scheme retains the advantages of local interpolation schemes. Application is made to an analytical surface for the ii, system. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：369 / 375

页数：7

共 23 条

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