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.
Shieldings
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='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]