Abstract
Third-order Douglas-Kroll self-consistent field (DK3-SCF) calculations with a finite-nucleus model were carried out for the neutral atoms H to Uuo, and DK3-SCF energies were obtained for them. The basis set used was the B-spline set. The parameters of the B-spline set were determined so as to reproduce the SQR-SCF limit energies given by Gaussian-type functions (GTFs). The SQR-SCF is a self-consistent field calculation with a simplified first-order Douglas-Kroll Hamiltonian (the "SQR" Hamiltonian) and can be carried out exactly with GTFs. The DK3-SCF energies given by this B-spline set should be highly accurate. A comparison is made with the DK3-SCF energies of Nakajima and Hirao [J. Chem. Phys. 116, 8270 (2002).
Published Version
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