Polarization Consistent Basis Sets

机译：偏振一致基集

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Polarization consistent basis sets are designed to provide a hierarchical sequence of basis set for systematically approaching the basis set limit with density functional methods.

机译：极化一致的基集旨在提供基集的分层序列，以便使用密度泛函方法系统地接近基集限制。

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来源
《Advances in Computational Methods in Sciences and Engineering 2005 vol.4B; Lecture Series on Computer and Computational Sciences; vol.4B》|2005年|1244-1246|共3页
会议地点 Loutraki(GR)
作者
F. Jensen;
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作者单位

Department of Chemistry, University of Southern Denmark, DK-5230 Odense, Denmark;

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会议组织
原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
basis set; density functional theory; convergence;

机译：基础集密度泛函理论;收敛;

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专利

1. Prediction of water's isotropic nuclear shieldings and indirect nuclear spin-spin coupling constants (SSCCs) using correlation-consistent and polarization-consistent basis sets in the Kohn-Sham basis set limit [J] . Kupka T Magnetic Resonance in Chemistry: MRC . 2009,第3期

机译：使用Kohn-Sham基集范围内的相关一致和极化一致的基集来预测水的各向同性核屏蔽和间接核自旋自旋耦合常数（SSCC）
2. From correlation-consistent to polarization-consistent basis sets estimation of NMR spin-spin coupling constant in the B3LYP Kohn-Sham basis set limit [J] . Kupka T Chemical Physics Letters . 2008,第1a3期

机译：从相关一致到极化一致的基集，对B3LYP Kohn-Sham基集限制中NMR自旋-自旋耦合常数的估计
3. From correlation-consistent to polarization-consistent basis sets estimation of NMR spin-spin coupling constant in the B3LYP Kohn-Sham basis set limit [J] . Kupka T Chemical Physics Letters . 2008,第1a3期

机译：从相关一致到极化一致的基集，对B3LYP Kohn-Sham基集限制中NMR自旋-自旋耦合常数的估计
4. Polarization Consistent Basis Sets [C] . F. Jensen Advances in Computational Methods in Sciences and Engineering 2005 vol.4B; Lecture Series on Computer and Computational Sciences; vol.4B . 2005

机译：偏振一致基集
5. Ab initio study of cluster molecules relevant to materials science and astrophysics: Development of combined bond-polarization basis sets for the accurate ab initio calculation of dissociation energies. [D] . Martin, Jan M. L. 1991

机译：从头开始研究与材料科学和天体物理学有关的团簇分子：结合键极化基础集的发展，用于精确的从头计算离解能。
6. Estimation of formamide harmonic and anharmonic modes in the Kohn-Sham limit using the polarization consistent basis sets [O] . Aneta Buczek, Teobald Kupka, Małgorzata A. Broda -1

机译：使用偏振一致性基集估计Kohn-Sham极限中的甲酰胺谐波和非谐模
7. Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LYP/CBS limit using polarization consistent basis sets [O] . 2011

机译：使用偏振一致基集将水和甲醛的谐波和非谐波频率外推到B3LYP / CBS极限
8. Self-Consistent Numerical-Basis-Set Linear-Combination-of-Atomic-Orbitals Model for the Study of Solids in the Local Density Formalism. [R] . Zunger, A., Freeman, A. J. 1976

机译：局部密度形式中固体研究的自洽数值基集线性组合原子 - 轨道模型。

Polarization Consistent Basis Sets

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