Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases
Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases
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QM7b 和 AlphaML 展示数据库中的量子机械静态偶极子极化率
DOI：
10.1038/s41597-019-0157-8
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发表时间：
2019
期刊：
影响因子：
9.8
通讯作者：
R. DiStasio
中科院分区：
文献类型：
--
作者：
Yang Yang;K. Lao;D. Wilkins;Andrea Grisafi;M. Ceriotti;R. DiStasio
虽然密度泛函理论通常是一种准确和有效的方法来评估分子的性质，如能量和多极矩，但这种方法在响应性质上往往会产生较大的误差，如偶极极化率(α)，它描述了分子在电场存在时形成诱导偶极矩的趋势。在这项工作中，我们提供了静态α张量(以及其他分子性质，如总能量分量、偶极矩和四极矩等)。使用量子化学(QC)和密度泛函方法对QM7b数据库中的所有7,211个分子进行了计算。我们还提供了AlphaML Showcase数据库中52个分子的相同数量，其中包括DNA/RNA核苷酸碱基、不带电荷的氨基酸、几种开链和环状碳水化合物、五种流行的药物分子和C8Hn的23个异构体。所有的QC计算都使用线性响应耦合团簇理论，包括单激发和双激发(LR-CCSD)，这是一种复杂的电子关联方法，并使用d-aug-cc-pVDZ基组来减少基组不完全性误差。密度泛函计算采用B3LYP和SCAN0混合泛函，并结合d-Aug-cc-pVDZ(B3LYP和SCAN0)和d-Aug-cc-pVTZ(B3LYP)。设计类型(S)化学结构分类目标·化学反应数据分析目标·建模与模拟目标测量类型(S)化学结构分析技术类型(S)从头算量子化学计算方法因素类型(S)原子样品特征(S)设计类型(S)化学结构分类目标·化学反应数据分析目标·建模与模拟目标测量类型(S)化学结构分析技术类型(S)从头计算量子化学计算方法因素类型(S)原子样品特征(S)描述上报数据的机器可访问的元数据文件(ISA-TAB格式)
While density functional theory (DFT) is often an accurate and efficient methodology for evaluating molecular properties such as energies and multipole moments, this approach often yields larger errors for response properties such as the dipole polarizability (α), which describes the tendency of a molecule to form an induced dipole moment in the presence of an electric field. In this work, we provide static α tensors (and other molecular properties such as total energy components, dipole and quadrupole moments, etc.) computed using quantum chemical (QC) and DFT methodologies for all 7,211 molecules in the QM7b database. We also provide the same quantities for the 52 molecules in the AlphaML showcase database, which includes the DNA/RNA nucleobases, uncharged amino acids, several open-chain and cyclic carbohydrates, five popular pharmaceutical molecules, and 23 isomers of C8Hn. All QC calculations were performed using linear-response coupled-cluster theory including single and double excitations (LR-CCSD), a sophisticated approach for electron correlation, and the d-aug-cc-pVDZ basis set to mitigate basis set incompleteness error. DFT calculations employed the B3LYP and SCAN0 hybrid functionals, in conjunction with d-aug-cc-pVDZ (B3LYP and SCAN0) and d-aug-cc-pVTZ (B3LYP). Design Type(s) chemical structure classification objective • chemical reaction data analysis objective • modeling and simulation objective Measurement Type(s) chemical structure analysis Technology Type(s) ab initio quantum chemistry computational method Factor Type(s) atom Sample Characteristic(s) Design Type(s) chemical structure classification objective • chemical reaction data analysis objective • modeling and simulation objective Measurement Type(s) chemical structure analysis Technology Type(s) ab initio quantum chemistry computational method Factor Type(s) atom Sample Characteristic(s) Machine-accessible metadata file describing the reported data (ISA-Tab format)
影响因子：
4.4
作者：
Bereau, Tristan;DiStasio, Robert A., Jr.;von Lilienfeld, O. Anatole
通讯作者：
von Lilienfeld, O. Anatole
影响因子：
5.5
作者：
Parrish RM;Burns LA;Smith DGA;Simmonett AC;DePrince AE 3rd;Hohenstein EG;Bozkaya U;Sokolov AY;Di Remigio R;Richard RM;Gonthier JF;James AM;McAlexander HR;Kumar A;Saitow M;Wang X;Pritchard BP;Verma P;Schaefer HF 3rd;Patkowski K;King RA;Valeev EF;Evangelista FA;Turney JM;Crawford TD;Sherrill CD
通讯作者：
Sherrill CD
DOI：
10.1021/jp910674d
发表时间：
2010-03-04
期刊：
The journal of physical chemistry. B
影响因子：
--
作者：
Ponder JW;Wu C;Ren P;Pande VS;Chodera JD;Schnieders MJ;Haque I;Mobley DL;Lambrecht DS;DiStasio RA Jr;Head-Gordon M;Clark GN;Johnson ME;Head-Gordon T
通讯作者：
Head-Gordon T