How specific exponential type orbitals recently became a viable basis set choice in NMR shielding tensor calculation

Details How specific exponential type orbitals recently became a viable basis set choice in NMR shielding tensor calculation How specific exponential type orbitals recently became a viable basis set choice in NMR shielding tensor calculation

2010-10-26

arxiv.org/abs/1010.5425v1

Physics

Quantum Physics

24p 1 figure 4 tables

Scientific paper

This paper advocates use of the atomic orbitals which have direct physical interpretation, i.e. Coulomb Sturmians and hydrogen-like orbitals. They are exponential type orbitals (ETOs). Their radial nodes are shown to be essential in obtaining accurate nuclear shielding tensors for NMR work. The present work builds on a 2003 French PhD and many numerical results were published by 2007. The improvements in this paper are noteworthy, the key being the actual basis function choice. Until 2008, their products on different atoms were difficult to manipulate for the evaluation of two-electron integrals. Coulomb resolutions provide an excellent approximation that reduces these integrals to a sum of one-electron overlap-like integral products that each involve orbitals on at most two centers. Such two-center integrals are separable in prolate spheroidal co-ordinates. They are thus readily evaluated. Only these integrals need to be re-evaluated to change basis functions. In this paper, a review of the translation procedures for Slater type orbitals (STO) and for Coulomb Sturmians follows that of the more recent application to ETOs of a particularly convenient Coulomb resolution.

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