Quo Vadis semiempirical MO-theory?

被引：60

作者：

Clark, T ^{[1
]}

机构：

[1] Univ Erlangen Nurnberg, Comp Chem Ctr, D-91052 Erlangen, Germany

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2000年 / 530卷 / 1-2期

关键词：

semiempirical MO-theory; linear scaling; QM/MM; polarizability; NDDO; MNDO; AM1; PM3;

D O I：

10.1016/S0166-1280(00)00581-9

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：

Some of the essential features, strengths and weaknesses of semiempirical MO theory are discussed and suggestions made as to the role of this type of theory in the future and likely development directions. The impact of theories with an empirical component on computational chemistry is discussed. (C) 2000 Elsevier Science B.V. AU rights reserved.

引用

页码：1 / 10

页数：10

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