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

A direct implementation of the GIAO-MBPT(2) method for computing NMR chemical shifts is presented. Calculations for the naphthalenium (C10H9+) and anthracenium cation (C14H11+) 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.