Near-dissociation states and coupled potential curves for the HeN+ complex

The near-dissociation microwave rovibronic spectra of HeN+ [Carrington et al., Chem. Phys. Lett. 262, 598 (1996)] are used to obtain coupled potential energy curves for the six electronic states correlating with He+N+ 3P0, 3P1, and 3P2. High-quality ab initio calculations are carried out, using a spin-restricted open-shell coupled-cluster method with an augmented correlation-consistent quintuple-zeta basis set (aug-cc-pV5Z). Fully coupled calculations of bound and quasibound states are performed, including all six electronic states, and suggest two possible assignments of the observed transitions. The potentials are then morphed (scaled) to reproduce the experimental frequencies. One of the two assignments, designated SH1, is preferred because it gives a more satisfactory explanation of the observed hyperfine splittings. The corresponding morphed potential has well depths of 1954 cm−1 and 192 cm−1 for the spin-free 3Σ− and 3Π curves, respectively

Multiple solutions of coupled-cluster equations for PPP model of [10]annulene

Multiple (real) solutions of the CC equations (corresponding to the CCD, ACP and ACPQ methods) are studied for the PPP model of [10]annulene, C_{10}H_{10}. The long-range electrostatic interactions are represented either by the Mataga--Nishimoto potential, or Pople's R^{-1} potential. The multiple solutions are obtained in a quasi-random manner, by generating a pool of starting amplitudes and applying a standard CC iterative procedure combined with Pulay's DIIS method. Several unexpected features of these solutions are uncovered, including the switching between two CCD solutions when moving between the weakly and strongly correlated regime of the PPP model with Pople's potential.Comment: 5 pages, 4 figures, RevTeX

Prediction Properties of Aitken's Iterated Delta^2 Process, of Wynn's Epsilon Algorithm, and of Brezinski's Iterated Theta Algorithm

The prediction properties of Aitken's iterated Delta^2 process, Wynn's epsilon algorithm, and Brezinski's iterated theta algorithm for (formal) power series are analyzed. As a first step, the defining recursive schemes of these transformations are suitably rearranged in order to permit the derivation of accuracy-through-order relationships. On the basis of these relationships, the rational approximants can be rewritten as a partial sum plus an appropriate transformation term. A Taylor expansion of such a transformation term, which is a rational function and which can be computed recursively, produces the predictions for those coefficients of the (formal) power series which were not used for the computation of the corresponding rational approximant.Comment: 34 pages, LaTe

Scalar Levin-Type Sequence Transformations

Sequence transformations are important tools for the convergence acceleration of slowly convergent scalar sequences or series and for the summation of divergent series. Transformations that depend not only on the sequence elements or partial sums $s_n$ but also on an auxiliary sequence of so-called remainder estimates $\omega_n$ are of Levin-type if they are linear in the $s_n$, and nonlinear in the $\omega_n$. Known Levin-type sequence transformations are reviewed and put into a common theoretical framework. It is discussed how such transformations may be constructed by either a model sequence approach or by iteration of simple transformations. As illustration, two new sequence transformations are derived. Common properties and results on convergence acceleration and stability are given. For important special cases, extensions of the general results are presented. Also, guidelines for the application of Levin-type sequence transformations are discussed, and a few numerical examples are given.Comment: 59 pages, LaTeX, invited review for J. Comput. Applied Math., abstract shortene

Mathematical Properties of a New Levin-Type Sequence Transformation Introduced by \v{C}\'{\i}\v{z}ek, Zamastil, and Sk\'{a}la. I. Algebraic Theory

\v{C}\'{\i}\v{z}ek, Zamastil, and Sk\'{a}la [J. Math. Phys. \textbf{44}, 962 - 968 (2003)] introduced in connection with the summation of the divergent perturbation expansion of the hydrogen atom in an external magnetic field a new sequence transformation which uses as input data not only the elements of a sequence $\{s_n \}_{n=0}^{\infty}$ of partial sums, but also explicit estimates $\{\omega_n \}_{n=0}^{\infty}$ for the truncation errors. The explicit incorporation of the information contained in the truncation error estimates makes this and related transformations potentially much more powerful than for instance Pad\'{e} approximants. Special cases of the new transformation are sequence transformations introduced by Levin [Int. J. Comput. Math. B \textbf{3}, 371 - 388 (1973)] and Weniger [Comput. Phys. Rep. \textbf{10}, 189 - 371 (1989), Sections 7 -9; Numer. Algor. \textbf{3}, 477 - 486 (1992)] and also a variant of Richardson extrapolation [Phil. Trans. Roy. Soc. London A \textbf{226}, 299 - 349 (1927)]. The algebraic theory of these transformations - explicit expressions, recurrence formulas, explicit expressions in the case of special remainder estimates, and asymptotic order estimates satisfied by rational approximants to power series - is formulated in terms of hitherto unknown mathematical properties of the new transformation introduced by \v{C}\'{\i}\v{z}ek, Zamastil, and Sk\'{a}la. This leads to a considerable formal simplification and unification.Comment: 41 + ii pages, LaTeX2e, 0 figures. Submitted to Journal of Mathematical Physic

The intermolecular potential energy surface of the He·NO+ cationic complex

Close-coupling calculations of bound rotational and vibrational states are carried out on a new intermolecular potential energy function based on 200 energies of the He·NO+ cationic complex calculated at the coupled-cluster single double (triple)/aug-cc-pV5Z ab initio level of theory at a range of geometries and point-by-point corrected for basis set superposition error. The potential energy function is constructed by combining the reciprocal power reproducing kernel Hilbert space interpolation with Gauss–Legendre quadrature. The best estimate of the intermolecular dissociation energy, De, is 198±4 cm–1, obtained by extrapolations to the complete basis set limit, and calculating estimates for relativistic effects and core and core-valence correlation effects

Fast and robust registration of PET and MR images of human brain

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