优化资源研发具有影响力的电子结构计算软件包  

Towards Chinese high impact quantum chemistry packages

作　　者：吴玮[1] 苏培峰[1] 

机构地区：[1]厦门大学化学化工学院,厦门361005

出　　处：《中国科学基金》2018年第1期101-102,共2页Bulletin of National Natural Science Foundation of China

摘　　要：理论化学的重要性和地位与日俱增,然而作为理论化学的主要研究手段,国内理论化学计算软件发展的现状却不容乐观。本文就当前理论化学国内软件开发工作面临的挑战和机遇,提出若干需要重视的问题。Theoretical chemistry is playing a more and more important role. However, as the primary re- search tool for theoretical chemistry, the status of the development of computational chemistry softwares in China is not optimistic. In this paper, several issues, which concern the challenges and opportunities for the development of domestic computational chemistry softwares, have been addressed.

关 键 词：电子结构理论 化学键 从头计算 计算软件 

分 类 号：TP311.5[自动化与计算机技术—计算机软件与理论]