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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Energy Correctors for Accurate Prediction of Molecular Energies
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Energy Correctors for Accurate Prediction of Molecular Energies

机译：精确预测分子能量的能量校正剂

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摘要

Energy correctors are introduced for the calculation of molecular energies of compounds containing first row atoms(Li-F)to modify ab initio molecular orbital calculations of energies to better reproduce experimental results.Four additive correctors are introduced to compensate for the differences in the treatment of molecules with different spin multiplicities and multiplicative correctors are also calculated for the electronic and zero-point vibrational energies.These correctors,individually and collectively yield striking improvements in the atomization energies for several ab initio methods.We use as training set the first row subset of molecules from the G1 basis of molecules;when the correctors are applied to other molecules not included in the training set,selected from the G3 basis,similar improvements in the atomization energies are obtained.The special case of the B3PW91/cc-pVTZ yields an average error of 1.2 kcal/mol,which is already within a chemical accuracy and comparable to the Gaussian-n theories accuracy.The very inexpensive B3PW91/6-31G** yields an average error of 2.1 kcal/mol using the correctors.Methods considered unsuitable for energetics such as HF and LSDA yield corrected energies comparable to those obtained with the best highly correlated methods.
机译：引入能量校正剂来计算含第一行原子（Li-F）的化合物的分子能，以修改能量的从头算分子轨道计算，以更好地重现实验结果。引入了四种添加剂校正剂以补偿在处理原子上的差异。还针对电子和零点振动能计算了具有不同自旋多重性和乘性校正子的分子。这些校正子通过几种从头算方法分别和共同地显着提高了雾化能。从分子的G1基础中选择分子;当将校正剂应用于训练集中不包含的其他分子时，从G3基础中选择，则原子化能得到了类似的改善.B3PW91 / cc-pVTZ的特殊情况产生平均误差为1.2 kcal / mol，已经在化学精度范围内并且具有可比性使用校正器，非常便宜的B3PW91 / 6-31G **产生2.1 kcal / mol的平均误差。被认为不适用于高能学的方法（例如HF和LSDA）产生的校正能量可与使用高校正法获得的能量相媲美。最佳高度相关的方法。

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