Gaussian‐1 theory: A general procedure for prediction of molecular energies
Gaussian‐1 theory: A general procedure for prediction of molecular energies
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DOI：
10.1063/1.456415
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发表时间：
1989-05
影响因子：
4.4
通讯作者：
J. Pople;M. Head‐Gordon;D. Fox;K. Raghavachari;L. Curtiss
中科院分区：
文献类型：
--
作者：
J. Pople;M. Head‐Gordon;D. Fox;K. Raghavachari;L. Curtiss
提出了一种计算分子平衡构型总能量的一般方法。应用从头算分子轨道理论，利用大基组(包括弥散-SP、双d和f-极化函数)，用Mo/ler-Plesset微扰理论和二次组态相互作用处理电子关联，采用复合方法计算电子能量。该理论还可用于计算零点振动能修正。一组31个分子的总原子化能与实验热化学数据一致，在大多数情况下精度大于2kcal−1。在电离能、电子和质子亲和能方面也达到了类似的一致。对中性原子总能量的残差进行了评估。
A general procedure is developed for the computation of the total energies of molecules at their equilibrium geometries. Ab initio molecular orbital theory is used to calculate electronic energies by a composite method, utilizing large basis sets (including diffuse‐sp, double‐d and f‐polarization functions) and treating electron correlation by Mo/ller–Plesset perturbation theory and by quadratic configuration interaction. The theory is also used to compute zero‐point vibrational energy corrections. Total atomization energies for a set of 31 molecules are found to agree with experimental thermochemical data to an accuracy greater than 2 kcal mol−1 in most cases. Similar agreement is achieved for ionization energies, electron and proton affinities. Residual errors are assessed for the total energies of neutral atoms.