Harmonic Vibrational Frequencies: Approximate Global Scaling Factors for TPSS, M06, and M11 Functional Families Using Several Common Basis Sets
Harmonic Vibrational Frequencies: Approximate Global Scaling Factors for TPSS, M06, and M11 Functional Families Using Several Common Basis Sets
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DOI：
10.1021/acs.jpca.6b12147
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发表时间：
2017-03-23
影响因子：
2.9
通讯作者：
Byrd, E. F. C.
中科院分区：
文献类型：
--
作者：
Kashinski, D. O.;Chase, G. M.;Byrd, E. F. C.
我们提出了新的近似全局乘性缩放因子，用于基态谐波振动频率的 DFT 计算，使用来自 TPSS、M06 和 M11 函数族的函数，具有标准相关一致的 cc-pVxZ 和 aug-cc-pVxZ（x = D、T 和 Q）、6-311G 分裂价族、Sadlej 和 Sapporo 极化三 zeta 基组。还报告了使用这些基组的 B3LYP、CAM-B3LYP、B3PW91、PBE 和 PBEO 泛函的结果。计算了通常在引爆的固体推进剂残渣中发现的 26 种气相有机和无机分子的总共 99 个谐波频率。我们提出的近似乘性比例因子是使用最小二乘法确定的，将计算出的谐波频率与科学文献中确立的实验对应频率进行比较。将我们的工作与之前发布的全局缩放因子进行比较，以验证方法的可靠性和我们的分子测试集的适用性。
We propose new approximate global multiplicative scaling factors for the DFT calculation of ground state harmonic vibrational frequencies using functionals from the TPSS, M06, and M11 functional families with standard correlation consistent cc-pVxZ and aug-cc-pVxZ (x = D, T, and Q), 6-311G split valence family, Sadlej and Sapporo polarized triple-zeta basis sets. Results for B3LYP, CAM-B3LYP, B3PW91, PBE, and PBEO functionals with these basis sets are also reported. A total of 99 harmonic frequencies were calculated for 26 gas-phase organic and nonorganic Molecules typically found in detonated solid propellant residue. Our proposed approximate multiplicative scaling factors are determined using a least-squares approach, comparing the computed harmonic frequencies to experimental counterparts well established in the scientific literature. A comparison of our work to previously published global scaling factors is made to verify method reliability and the applicability of our molecular test set.