Db. Chesnut et Efc. Byrd, THE USE OF LOCALLY DENSE BASIS-SETS IN CORRELATED NMR CHEMICAL SHIELDING CALCULATIONS, Chemical physics, 213(1-3), 1996, pp. 153-158
Locally dense basis sets employ large sets of functions on a particula
r atom or small molecular region, and smaller or attenuated sets elsew
here. This approach has been shown to be very useful in calculating NM
R chemical shieldings at the Hartree-Fock level on systems otherwise c
omputationally expensive. In the present work it is shown that such mi
xed basis sets can also be successfully employed at the second order m
any-body perturbation theory level (MBPT[2], or MP2). Shielding calcul
ations have been carried out on a variety of carbon-, nitrogen-, oxyge
n-, and phosphorus-containing molecules and the locally dense shieldin
g results analyzed at Hartree-Fock and MP2 levels, and with our recent
ly introduced estimated infinite order Moller-Plesset (EMPI) approach.