Performance Test of Multicomponent Quantum Mechanical Calculation with Polarizable Continuum Model for Proton Chemical Shift

Multicomponent quantum mechanical
(MC_QM) calculations with polarizable
continuum model (PCM) have been tested against liquid 1H NMR chemical shifts for a test set of 80 molecules. Improvement
from conventional quantum mechanical calculations was achieved for
MC_QM calculations. The advantage of the multicomponent scheme could
be attributed to the geometrical change from the equilibrium geometry
by the incorporation of the hydrogen nuclear quantum effect, while
that of PCM can be attributed to the change of the electronic structure
according to the polarization by solvent effects.