提高能量精度的nZaP基组及其CBS外推方案
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- 英文论文题名：Appropriate nZaP Basis Sets and Its CBS Extrapolation for Improving the Energy Accuracy
- 论文作者：崔娟 ; 钟世钧
- 英文论文作者：Juan Cui ; Shijun Zhong ; College of Chemistry ; Dalian University of Technology ; School of Life Science and Biotechnology ; Dalian University of Technology
- 年：2016
- 作者机构：大连理工大学化学学院;大连理工大学生命科学与技术学院;
- 论文关键词：量子化学 ; nZaP基组 ; CBS外推方案
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用
- 语种：中文
- 分类号：O641.121
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十八分会 ; 电子结构理论方法的发展与应用
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：366k
- 原文格式：D
- 会议级别：全国
摘要
量子化学计算中一个主要的误差来源是基组不够大,或者说距离完备基组极限差距较大。为了提高量子化学的计算精度,我们采用nZaP基组和外推来进行计算。nZaP基组是为精确计算而设计的新一代量子化学高斯基组。完备基组(CBS)外推通过较小基组的计算外推到完备基组下的结果,可以解决复杂分子的精确能量计算。本文将报道70种分子的HF、B3LYP、MP2、CCSD(T)能量计算及其外推方案。
A major source of energy error in the quantum chemistry calculation is the incompleteness of the basis sets.In order to improve the calculation accuracy, we use nZaP basis sets and the extrapolation approaches.As a new generation of Gaussian basis sets, nZaP basis sets were designed for accurate calculations.The complete basis set(CBS) extrapolation can be used to obtain the accurate energy using smaller basis sets.In the present paper, we are going to report the energy results of 70 molecules at HF、B3LYP、MP2、CCSD(T) levels and the CBS extrapolation schemes.
A major source of energy error in the quantum chemistry calculation is the incompleteness of the basis sets.In order to improve the calculation accuracy, we use nZaP basis sets and the extrapolation approaches.As a new generation of Gaussian basis sets, nZaP basis sets were designed for accurate calculations.The complete basis set(CBS) extrapolation can be used to obtain the accurate energy using smaller basis sets.In the present paper, we are going to report the energy results of 70 molecules at HF、B3LYP、MP2、CCSD(T) levels and the CBS extrapolation schemes.
引文
[1]Shijun Zhong;Ericka C.Barnes;George A.Petersson.J.Chem.Phys.2008,129(18):184116.
[2]Dirk Bakowies.J.Chem.Phys.2007,127(8):084105.
[2]Dirk Bakowies.J.Chem.Phys.2007,127(8):084105.