✦ LIBER ✦

A direct implementation of the GIAO-MBPT(2) method for calculating NMR chemical shifts. Application to the naphthalenium and anthracenium ions

✍ Scribed by Markus Kollwitz; Jürgen Gauss

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 484 KB
Volume: 260
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00897-4

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✦ Synopsis

A direct implementation of the GIAO-MBPT(2) method for computing NMR chemical shifts is presented. Calculations for the naphthalenium (C10H~-) and anthracenium cation (CI4H+I) involving up to 288 basis functions demonstrate the applicability of the direct GIAO-MBPT(2) program for reliable prediction of NMR chemical shifts in larger molecules.