The use of locally dense basis sets in correlated NMR chemical shielding calculations

Locally dense basis sets employ large sets of functions on a particular atom or small molecular region, and smaller or attenuated sets elsewhere. This approach has been shown to be very useful in calculating NMR chemical shieldings at the Hartree-Fock level on systems otherwise computationally expen...

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Published inChemical physics Vol. 213; no. 1; pp. 153 - 158
Main Authors Chesnut, D.B., Byrd, E.F.C.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.12.1996
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Summary:Locally dense basis sets employ large sets of functions on a particular atom or small molecular region, and smaller or attenuated sets elsewhere. This approach has been shown to be very useful in calculating NMR chemical shieldings at the Hartree-Fock level on systems otherwise computationally expensive. In the present work it is shown that such mixed basis sets can also be successfully employed at the second order many-body perturbation theory level (MBPT[2], or MP2). Shielding calculations have been carried out on a variety of carbon-, nitrogen-, oxygen-, and phosphorus-containing molecules and the locally dense shielding results analyzed at Hartree-Fock and MP2 levels, and with our recently introduced estimated infinite order Møller-Plesset (EMPI) approach.
ISSN:0301-0104
DOI:10.1016/S0301-0104(96)00281-9