title: NMR shielding tensors from auxiliary density functional theory.
abstract: The working equations for the calculation of NMR shielding tensors in the framework of auxiliary density functional theory are derived. It is shown that in this approach the numerical integration over gauge-including atomic orbitals can be avoided without the loss of accuracy. New integral recurrence relations for the required analytic electric-field-type integrals are derived. The computational performance of the resulting formalism permits shielding tensor calculations of systems with more than 1000 atoms and 15,000 basis functions.
authors: Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508 A.P. 14-740, México D.F. 07000, Mexico. bzuniga.51@gmail.com
authors: Bernardo
authors: B
authors: Zuniga-Gutierrez
authors: Gerald
authors: G
authors: Geudtner
authors: Andreas M
authors: AM
authors: Köster