Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

基准集 原子物理学 分子轨道 基础(线性代数) Atom(片上系统) 存储基集 电子相关 原子轨道 霓虹灯 基函数 相关性 化学 分子 物理 计算化学 高斯分布 密度泛函理论 原子轨道的线性组合 量子力学 数学 电子 嵌入式系统 几何学 计算机科学
作者
Thom H. Dunning
出处
期刊:Journal of Chemical Physics [American Institute of Physics]
卷期号:90 (2): 1007-1023 被引量:29542
标识
DOI:10.1063/1.456153
摘要

In the past, basis sets for use in correlated molecular calculations have largely been taken from single configuration calculations. Recently, Almlöf, Taylor, and co-workers have found that basis sets of natural orbitals derived from correlated atomic calculations (ANOs) provide an excellent description of molecular correlation effects. We report here a careful study of correlation effects in the oxygen atom, establishing that compact sets of primitive Gaussian functions effectively and efficiently describe correlation effects if the exponents of the functions are optimized in atomic correlated calculations, although the primitive (sp) functions for describing correlation effects can be taken from atomic Hartree–Fock calculations if the appropriate primitive set is used. Test calculations on oxygen-containing molecules indicate that these primitive basis sets describe molecular correlation effects as well as the ANO sets of Almlöf and Taylor. Guided by the calculations on oxygen, basis sets for use in correlated atomic and molecular calculations were developed for all of the first row atoms from boron through neon and for hydrogen. As in the oxygen atom calculations, it was found that the incremental energy lowerings due to the addition of correlating functions fall into distinct groups. This leads to the concept of correlation consistent basis sets, i.e., sets which include all functions in a given group as well as all functions in any higher groups. Correlation consistent sets are given for all of the atoms considered. The most accurate sets determined in this way, [5s4p3d2f1g], consistently yield 99% of the correlation energy obtained with the corresponding ANO sets, even though the latter contains 50% more primitive functions and twice as many primitive polarization functions. It is estimated that this set yields 94%–97% of the total (HF+1+2) correlation energy for the atoms neon through boron.
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