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Density Functional Theory || Accuracy and Methods beyond“Standard” Calculations

✍ Scribed by Sholl, David S.; Steckel, Janice A.


Book ID
120411270
Publisher
John Wiley & Sons, Inc.
Year
2009
Weight
378 KB
Category
Article
ISBN
0470373172

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Calculations of NMR shielding constants
✍ V.G. Malkin; O.L. Malkina; D.R. Salahub 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 798 KB

A new approach for NMR shielding constant calculations in the framework of coupled density functional theory (DPT) with individual gauges for localized orbitals is presented. A new model is suggested for an exchange-correlation potential response linear with respect to an external magnetic field sui