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Calculation of NMR Shieldings

Shieldings The program mpshift calculates nuclear magnetic shielding constants using the GIAO (Gauge Including Atomic Orbital) method.

At present the following methods are implemented:

HF-SCF
the coupled perturbed Hartree-Fock (CPHF) equations in the AO basis are solved using a semi-direct iterative algorithm [106] similar to dscf.
DFT
using either non-hybrid functionals where no iterations are needed [107] or hybrid functionals where the same algorithm as at the HF-SCF level is used.
MP2
semi-direct method, see ref. [17].



Subsections

TURBOMOLE