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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Infinite-Basis Calculations of Binding Energies for the Hydrogen Bonded and Stacked Tetramers of Formic Acid and Formamide and Their Use for Validation of Hybrid DFT and ab Initio Methods
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Infinite-Basis Calculations of Binding Energies for the Hydrogen Bonded and Stacked Tetramers of Formic Acid and Formamide and Their Use for Validation of Hybrid DFT and ab Initio Methods

机译：甲酸和甲酰胺的氢键键合和堆积四聚物的结合能的无限基计算及其在验证混合DFT和从头算方法中的应用

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摘要

Benchmark stabilization energies for planar H-bonded and stacked structures of formic acid tetramers and formamide tetramers were determined as the sum of the infinite basis set limit of MP2 energies and a CCSD-(T) correction term evaluated with the 6-31G*(0.25) basis set.The infinite basis (IB) set limit of MP2 energies was determined by two-point extrapolation using the aug-cc-pVXZ basis sets for X = D and T and separate extrapolation of the Hartree-Fock and correlation energies with new IB parameters for augmented basis sets determined here.Final stabilization energies (kcal/mol) for the tetramer studied are in the range of 4.6~6.7 kcal/mol and they were used as reference data to test 14 density functionals.Among the tested DFT methods,PWB6K gives the best performance with an average error equal to only 30% of the average binding energy.In contrast,the popular B3LYP functional has an average error of 85%.We recommend the PWB6K method for exploring the potential energy surfaces of organic complexes and clusters and supramolecular assemblies.
机译：确定甲酸四聚体和甲酰胺四聚体的平面H键键合和堆叠结构的基准稳定能，作为MP2能量的无穷大极限集和以6-31G *（0.25）评估的CCSD-（T）校正项的总和MP2能量的无限基（IB）设置极限是通过使用两点外推法（对于X = D和T使用aug-cc-pVXZ基集）确定的，然后分别将Hartree-Fock和相关能量与在此确定增强基组的IB参数。研究的四聚体的最终稳定能（kcal / mol）在4.6〜6.7 kcal / mol范围内，并用作测试14种密度泛函的参考数据。 ，PWB6K的性能最佳，其平均误差仅为平均结合能的30％。相比之下，流行的B3LYP官能团的平均误差为85％。我们建议使用PWB6K方法探索或的势能面有机复合物和簇以及超分子组装体。

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