期刊
CHEMICAL PHYSICS LETTERS
卷 563, 期 -, 页码 15-19出版社
ELSEVIER
DOI: 10.1016/j.cplett.2013.01.064
关键词
-
资金
- Japan Society for the Promotion of Science (JSPS) KAKENHI [23225001]
- Grants-in-Aid for Scientific Research [23225001] Funding Source: KAKEN
One-parameter progressive (OP) correlation functional is a characteristic functional which depends on the combined exchange functional. However, in our previous studies, the long-range correction (LC) and Gaussian-attenuated LC (LCgau) applied exchange functionals were combined with the OP correlation functional without optimization to the changed exchange potential, even though the exchange potentials should be changed. Here, we optimize the parameter of the OP correlation functional combined with the LC- and LCgau-applied Becke88 exchange functionals for the atomization energy, and confirmed that the LC-BOP and LCgau-BOP functionals with newly optimized OP parameters (LC-BOP12 and LCgau-BOP12) perform well in calculations of several properties. (C) 2013 Elsevier B. V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据