On the complete basis set extrapolation procedures for the interaction energies
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- 作者：Xiaowei Sheng ; xwsheng2@163.com ; Fengfei Hu ; Shifeng Qian
- 刊名：Computational and Theoretical Chemistry
- 出版年：2017
- 出版时间：15 February 2017
- 年：2017
- 卷：1102
- 期：Complete
- 页码：1-4
- 全文大小：278 K
- 卷排序：1102
文摘
Complete basis-set extrapolation with the total energies extrapolated directly shows very good accuracy. Counterpoise correction may not useful for improving the accuracy of complete basis-set extrapolation. Extrapolation total interaction energies without counterpoise correction may be justified.