Calculation of NMR Shieldings

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 [139] similar to
`dscf`. - DFT
- using either non-hybrid functionals where no iterations are needed [140] or hybrid functionals where the same algorithm as at the HF-SCF level is used.
- MP2
- semi-direct method, see ref. [21].

- Prerequisites
- How to Perform a SCF of DFT Calculation
- How to Perform a MP2 calculation
- Chemical Shifts
- Keywords for the module Mpshift
- Other Features and Known Limitations

TURBOMOLE M