Calculation of nuclear spin-spin coupling constants of molecules with first and second row atoms in study of basis set dependence
Calculation of nuclear spin-spin coupling constants of molecules with first and second row atoms in study of basis set dependence
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DOI：
10.1021/ct600110u
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发表时间：
2006-07-11
影响因子：
5.5
通讯作者：
Frisch, Michael J.
中科院分区：
文献类型：
--
作者：
Deng, Wei;Cheeseman, James R.;Frisch, Michael J.
本文提出了一种系统的方法来修改用于核磁共振自旋-自旋耦合计算的标准基集，使该性质对基集的高灵敏度以一种计算上仍然可行的方式处理。通过对标准基集（如相关一致的aug-cc-pVTZ）进行解约，并通过系统地添加紧s和d函数对其进行扩展，得到了新的基集序列。对于元素周期表中不同行的元素，添加不同的函数级数。新的基集被证明接近基集极限计算的分子范围包含氢和第一和第二行原子。
This paper proposes a systematic way to modify standard basis sets for use in NMR spin-spin coupling calculations, which allows the high sensitivity of this property to the basis set to be handled in a manner which remains computationally feasible. The new basis set series is derived by uncontracting a standard basis set, such as correlation-consistent aug-cc-pVTZ, and extending it by systematically adding tight s and d functions. For elements in different rows of the periodic table, different progressions of functions are added. The new basis sets are shown to approach the basis set limit for calculations on a range of molecules containing hydrogen and first and second row atoms.