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Encyclopedia of Magnetic Resonance || Shielding Calculations: GIAO Methods

✍ Scribed by Harris, Robin K.


Book ID
120390411
Publisher
John Wiley & Sons, Ltd
Year
2011
Weight
313 KB
Category
Article
ISBN-13
9780470034590

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πŸ“œ SIMILAR VOLUMES


GIAO-MBPT(3) and GIAO-SDQ-MBPT(4) calcul
✍ JΓΌrgen Gauss πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 619 KB

The gauge-including atomic orbital approach for the calculation of NMR chemical shifts has been implemented at third-and fourth-order many-body perturbation theory with the latter restricted to single, double, and quadruple excitations. Results obtained for HF, H,O, NH,, CH,, CO, NZ, HCN, and F, sug