Calculation of Magnetic Shielding Constants with meta-GGA Functionals Employing the Multipole-Accelerated Resolution of the Identity: Implementation and Assessment of Accuracy and Efficiency

Abstract

We present a highly efficient implementation for density functional calculations of chemical shielding constants. It employs the multipole-accelerated resolution of the identity for the calculation of the Coulomb part, which complements the usage of low order scaling routines for the evaluation of the exchange-correlation part and the Hartree-Fock exchange part. Introduced errors for shifts of chemical shielding constants of H, C, F, and P are evaluated for respective test sets of molecules and are related to the accuracy of shifts obtained with hybrid and nonhybrid functionals of the generalized gradient approximation type as well as for meta-GGA functionals themselves. Efficiency is demonstrated for α-d-glucose chains with more than 2500 atoms on a single CPU as well as with an OpenMP parallelized version.

Studying hydrogen bonding and dynamics of the acetylate groups of the Special Pair of Rhodobacter sphaeroides WT

“…The isotropic chemical shift as well as the principal values of the chemical shift anisotropy of C-3 1 of P M are independent of the protonation state of His-L168. We note, however, that the calculated values are off by about 5 ppm which is within the expected error of the employed approach 67 . Unfortunately, we are limited to GGA calculations due to the size of the system.…”

Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants

“…The Cartesian coordinates of the corresponding molecules are given in the ESI. † All calculations were performed with our recent implementation to calculate NMR shielding tensors 52,53 in TURBOMOLE [54][55][56] employing the finite nucleus model for both the scalar potential and the vector potential. PBE functional 57 was selected.…”

Stabilizing a metalloid {Zn12} unit within a polymetallide environment in [K2Zn20Bi16]6−

“…To study aromaticity based on the magnetic criterion, we calculated the magnetically induced current density of the [Zn 20 Bi 16 ] 8− cluster based on the magnetic criterion 43,44 . This was done with GIMIC 45,46 , using the response to the magnetic field obtained from TURBOMOLE (for details, see the Supplementary Discussion) 47 . The cluster sustains a net diatropic ring current of 0.43-7.0 nA/T, which is obtained upon integration along a plane perpendicular to the molecular plane and parallel to the external magnetic field ( Supplementary Figs.…”