新型nZaP高斯基组的一些应用
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- 英文论文题名：Applications of Novel nZaP Gaussian basis sets
- 论文作者：钟世钧 ; 巩梦雪 ; 孙璐 ; 卢晓琴 ; 崔娟
- 英文论文作者：Shijun Zhong ; Mengxue Gong ; Lu Sun ; Xiaoqin Lu ; Juan Cui ; School of Life Science and Biotechnology ; Dalian University of Technology ; School of Chemistry ; Dalian University of Technology
- 年：2016
- 作者机构：大连理工大学生命科学与技术学院;大连理工大学化学学院;
- 论文关键词：高斯基组构造 ; 分子静电势 ; 分子间相互作用 ; B3LYP附加基组 ; 基组外推方案
- 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：O641.3
- 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：138k
- 原文格式：D
- 会议级别：全国
摘要
影响量子化学计算精度的一个主要因素是基组。本文讨论四个问题。1)基于6-311G系列,cc-pVnZ系列基组的构造经验,采用勒让德多项式优化高斯函数幂指数,由此而新发展起来的nZaP基组更具完善性及CBS外推协调性。2)将nZaP基组应用到HF,MP2,CASSCF,CCSD(T)能量计算,以及分子静电势的计算。3)添加子集到nZaP并用于分子间相互作用的B3LYP杂化密度泛函方法计算。4)发展新的CBS外推方案并用于典型化学结构类型的分子。
Basis set is an important factor to affect the accuracy in quantum chemical calculations.This presentation addresses four topics.1) nZaP is the uniformly convergent basis sets constructed using sophisticated approaches with the advantages of existing 6-311 G and cc-pVnZ basis set series and the optimal Gaussian primitive exponents generated via Legendre polynomials.2) nZaP basis sets have been applied to the energy calculations at HF, MP2, CASSCF, CCSD(T) levels, and also to molecular electrostatic potential.3) Subsets were added to the original nZaP basis sets for improving the B3 LYP energy accuracy in the calculation of intermolecular interactions.4) New CBS extrapolation approaches were proposed and tested for molecules with typical chemical structures.
Basis set is an important factor to affect the accuracy in quantum chemical calculations.This presentation addresses four topics.1) nZaP is the uniformly convergent basis sets constructed using sophisticated approaches with the advantages of existing 6-311 G and cc-pVnZ basis set series and the optimal Gaussian primitive exponents generated via Legendre polynomials.2) nZaP basis sets have been applied to the energy calculations at HF, MP2, CASSCF, CCSD(T) levels, and also to molecular electrostatic potential.3) Subsets were added to the original nZaP basis sets for improving the B3 LYP energy accuracy in the calculation of intermolecular interactions.4) New CBS extrapolation approaches were proposed and tested for molecules with typical chemical structures.
引文
[1]Petersson,G.A.;Zhong,S.J.;Montgomery,J.A.;Frisch,M.J.J Chem Phys 2003,118:1101.
[2]Zhong,S.J.;Barnes,E.C.;Petersson,G.A.J Chem Phys 2008,129:184116.
[3]Petersson,G.A.;Malick,D.K.;Frisch,M.J.;Braunstein,M.J Chem Phys 2005,123:074111.
[4]Petersson,G.A.;Malick,D.K.;Frisch,M.J.;Braunstein,M.J Chem Phys 2006,125:044107.
[5]Barnes,E.C.;Petersson,G.A.;Feller,D.;Peterson,K.A.J Chem Phys 2008,129:194115.
[6]Barnes,E.C.;Petersson,G.A.;Montgomery,J.A.;et al.J Chem Theory Comput 2009,5:2687.
[7]Ranasinghe,D.S.;Petersson,G.A.J Chem Phys 2013,138:144104.
[2]Zhong,S.J.;Barnes,E.C.;Petersson,G.A.J Chem Phys 2008,129:184116.
[3]Petersson,G.A.;Malick,D.K.;Frisch,M.J.;Braunstein,M.J Chem Phys 2005,123:074111.
[4]Petersson,G.A.;Malick,D.K.;Frisch,M.J.;Braunstein,M.J Chem Phys 2006,125:044107.
[5]Barnes,E.C.;Petersson,G.A.;Feller,D.;Peterson,K.A.J Chem Phys 2008,129:194115.
[6]Barnes,E.C.;Petersson,G.A.;Montgomery,J.A.;et al.J Chem Theory Comput 2009,5:2687.
[7]Ranasinghe,D.S.;Petersson,G.A.J Chem Phys 2013,138:144104.