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
import daltonproject as dp molecule = dp.Molecule(input_file='water.xyz') 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]