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Second-order many-body perturbation theory with non-canonical and non-orthogonal orbitals

✍ Scribed by James P. Finley; Kimihiko Hirao

Book ID
108312043
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
86 KB
Volume
328
Category
Article
ISSN
0009-2614

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Formulas for calculating NMR chemical shifts at second-order many-body perturbation theory using the gauge-including atomic orbital method are presented and their implementation is discussed. The method is applied to study correlation effects on calculated ~70 chemical shifts,

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