摘要
本文介绍了我们在开发从国外引进的大型DV——X_a计算机程序基础上,设计的SCC-DV-X_a微机程序,并应用该程序对DV——X_a方法描述分子电子结构的能力和计算的精度进行了考查。
This paper is an introduction of the theoretical basis of DV-Xa method and Diophantus integral model;According to these principles,with respect to the field of Quantum chemical HFS calculation,we have been transfer-edited microcomputer program for Quantum Chemistry studies in next part(2) of this paper.
出处
《贵州师范大学学报（自然科学版）》
CAS
1989年第1期26-34,70,共10页
Journal of Guizhou Normal University：Natural Sciences
