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GIAO-MBPT(3) and GIAO-SDQ-MBPT(4) calculations of nuclear magnetic shielding constants

✍ Scribed by Jürgen Gauss

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 619 KB
Volume: 229
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01031-5

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✦ Synopsis

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, suggest that higher-order effects in the perturbative treatment of electron correlation are important for the accurate theoretical prediction of nuclear magnetic shielding constants.