Calculation of Magnetic Shielding Constants with meta-GGA
Functionals Employing the Multipole-Accelerated Resolution of the
Identity: Implementation and Assessment of Accuracy and Efficiency
posted on 2017-12-12, 00:00authored byKevin Reiter, Fabian Mack, Florian Weigend
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.