Previous: Vibrational frequencies with fixed
Shieldings The program MPSHIFT calculates nuclear magnetic shielding constants
using the GIAO (Gauge Including Atomic Orbital) method.
Calculation of NMR Shieldings
At present the following methods are implemented:
- the coupled perturbed Hartree-Fock (CPHF)
equations in the AO basis are solved using a semi-direct iterative
algorithm  similar to DSCF.
- using either non-hybrid functionals where no iterations are
needed  or hybrid functionals where the same
algorithm as at the HF-SCF level is used.
- semi-direct method, see ref. .