Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn–Sham density functional theory
نویسندگان
چکیده
منابع مشابه
Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn–Sham density functional theory
In this paper, an orbital-dependent Kohn–Sham exchange-correlation potential, the so-called statistical average of ~model! orbital potentials, is applied to the calculation of nuclear magnetic resonance chemical shifts of a series of simple molecules containing H, C, N, O, and F. It is shown that the use of this model potential leads to isotropic chemical shifts which are substantially improved...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2003
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1567252