NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach

Gauss J.; Werner HJ.

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NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach

机译：局部相关方法中的NMR化学位移计算：GIAO-LMP2方法

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A scheme for the calculation of NMR chemical shifts using local second-order Moller-Plesset (LMP2) perturbation theory together with gauge-including atomic orbitals (GIAOs) is presented. Test calculations on the basis of a preliminary implementation within a conventional GIAO-MP2 code show that the deviations between GIAO-LMP2 and GIAO-MP2 are small, e.g., for C-13 typically less than 1 ppm, and that the GIAO-LMP2 approach holds great promise for application to larger molecules. [References: 62]

机译：提出了使用局部二阶Moller-Plesset（LMP2）扰动理论以及包括轨距在内的原子轨道（GIAO）来计算NMR化学位移的方案。根据常规GIAO-MP2代码中的初步实现进行的测试计算表明，GIAO-LMP2和GIAO-MP2之间的偏差很小，例如，对于C-13，通常小于1 ppm，并且GIAO-LMP2方法有望应用于更大的分子。 [参考：62]

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《Physical chemistry chemical physics: PCCP》 |2000年第10期|共8页
作者
Gauss J.; Werner HJ.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;物理学;
关键词
Coupled-cluster calculations; Moller-plesset methods; Electron correlation; Perturbation-theory; Shielding tensors; Conformational energies; Wave-functions; Implementation; Derivatives; Consistency;

机译：耦合簇计算;Moller-Plesset方法;电子相关;微扰理论;屏蔽张量;构象能量;波函数;实现;导数;一致性;

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1. NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach [J] . Gauss J., Werner HJ. Physical chemistry chemical physics: PCCP . 2000,第10期

机译：局部相关方法中的NMR化学位移计算：GIAO-LMP2方法
2. Relativistic effect of iodine in C-13 NMR chemical shifts of iodomethanes from quantum chemical calculations within the framework of the full four-component relativistic Dirac-Coulomb scheme [J] . Samultsev D. O., Rusakov Yu. Yu., Krivdin L. B. Russian Chemical Bulletin . 2015,第12期

机译：碘在完全四成分相对论狄拉克-库伦方案框架内的量子化学计算中碘甲烷的C-13 NMR化学位移中的相对论效应
3. Hydrogen Atomic Positions of O–H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with 1 H-NMR Chemical Shifts and X-ray Diffraction Methods [J] . Michael G. Siskos, M. Iqbal Choudhary, Ioannis P. Gerothanassis Molecules . 2017,第3期

机译：溶液和固态中O–H···O氢键的氢原子位置：带有1 H-NMR化学位移和X射线衍射方法的量子化学计算的协同作用
4. GLYCONMRSEARCH - A SEARCH ALGORITHM FOR CHEMICAL SHIFT CORRELATIONS OF UNKNOWN OLIGOSACCHARIDES [C] . Piotr Klukuwski, Mario Schubert International Carbohydrate Symposium . 2018

机译：glyconmrsearch - 一种搜索算法，用于未知寡糖的化学换档相关性
5. THEORETICAL CALCULATIONS OF CHEMICAL SHIFTS IN NMR: APPLICATION TO THE XENON-FLUORIDES. [D] . JUAN, CYNTHIA SANTOS. 1963

机译：NMR中化学位移的理论计算：应用于氙-氟化物。
6. Hydrogen Atomic Positions of O–H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with 1H-NMR Chemical Shifts and X-ray Diffraction Methods [O] . Michael G. Siskos, M. Iqbal Choudhary, Ioannis P. Gerothanassis 2017

机译：溶液和固态中O–H···O氢键的氢原子位置：量子化学计算与1H-NMR化学位移和X射线衍射方法的协同作用
7. Correlations between 31P Chemical Shift Anisotropy and Molecular Structure in Polycrystalline O, O-Dialkyldithiophosphate Zinc(II) and Nickel(II) Complexes: 31P CP/MAS NMR and Ab Initio Quantum Mechanical Calculation Studies [O] . -1

机译：31p化学换向各向异性和多晶O，O-二丙二磷磷酸锌（II）和镍（II）络合物中的π型分子结构的相关性：31p CP / MAS NMR和AB初始量子力学计算研究
8. 14N NMR Studies on Cyclic Nitramines. Correlations of Chemical Shifts withNitrogen Partial Atomic Charge and Pi-Orbital Overlap [R] . Kony, M., Dagley, I. J., Leslie, D. R. 1994

机译：环状硝胺的14N NmR研究。化学位移与氮原子部分原子电荷和pi轨道重叠的相关性

NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach

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