Calculation of NMR parameters

This tutorial explains how to calculate NMR parameters using the Dalton Project platform.

Note, that the quantum chemistry methods used in this tutorial may not be suitable for the particular problem that you want to solve. Moreover, the basis sets used here are minimal in order to allow you to progress fast through the tutorial and should under no circumstances be used in production calculations.


NMR shieldings can be obtained with, for example, HF, CASSCF, or DFT. To calculate shieldings, create a Property object where nmr_shieldings is set to True. A minimal example is shown below.

import daltonproject as dp

molecule = dp.Molecule(input_file='')
basis = dp.Basis(basis='cc-pVDZ')

dft = dp.QCMethod('DFT', 'KT3')
prop = dp.Property(nmr_shieldings=True)
result = dp.dalton.compute(molecule, basis, dft, prop)
print('NMR shieldings =', result.nmr_shieldings)
# NMR shieldings = [389.5505  36.8488  36.8488]