New algorithms for an individually selecting MR-CI program

被引：146

作者：

Hanrath, M ^{[1
]}

Engels, B ^{[1
]}

机构：

[1] Univ Bonn, Inst Phys & Theoret Chem, D-53115 Bonn, Germany

来源：

CHEMICAL PHYSICS | 1997年 / 225卷 / 1-3期

关键词：

D O I：

10.1016/S0301-0104(97)00241-3

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：

In the present work we discuss the main features of new algorithms to do individually-selecting MR-CI calculations. Employing a new program package we are able to perform calculations including more than two million selected configuration state functions (CSFs) as a matter of routine. A test calculation on the C-6 molecule including about 2.3 mill. selected CSFs takes about 54 minutes on a PentiumPro for one iteration within the Davidson procedure. This enables one to study more complicated and larger systems with a higher accuracy than before. (C) 1997 Elsevier Science B.V.

引用

页码：197 / 202

页数：6

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