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Polarization propagator calculation of spectroscopic properties of molecules
Author(s) -
Oddershede Jens,
Sabin John R.
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560390314
Subject(s) - propagator , coupling constant , polarization (electrochemistry) , spectral line , molecule , chemistry , physics , induced polarization , computational chemistry , molecular physics , quantum mechanics , quantum electrodynamics , electrical resistivity and conductivity
We propose 10 desirable features or criteria for general purpose methods to be applied to the calculation of a range of spectroscopic properties. We discuss the second‐order polarization propagator approximation ( SOPPA ) in light of these criteria by giving the actual computational expression used as well as a few numerical examples taken from the theory of NMR spectra (magnetic shieldings and spin‐spin coupling constants). We demonstrate that SOPPA comes close to fulfilling these criteria.