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The common basis sets constructed for use in electronic structure calculations have been found inadequate for the representation of electrons participating in nonadiabatic time-dependent dynamics calculations. In this paper we outline an approach to construct electronic bases better suited for dynamical processes such as energy deposition and charge transfer in binary collisions of ions, atoms, and molecules. Since electrons of many-atom systems commonly are represented by orbitals formed as linear combinations of atomic orbitals, the focus is on atomic basis sets. The main idea is to construct basis sets that adequately reproduce the first few excitation energies of neutral atoms. In this paper we outline a method for such basis set construction of various levels of accuracy for first-row atoms and give a few illustrative examples. [ABSTRACT FROM AUTHOR]

In a recent paper [J. Chem. Phys.126, 194708 (2007)] on mean first passage time, Kalinay cites the simulation results of Bowles et al. [J. Chem. Phys.121, 10668 (2004)] for two diffusing disks to support the validity of the Fick–Jacobs type of method used in his paper. This comment points out that Kalinay’s reference to the results of Bowles et al. is inaccurate and incomplete. The kind of support for the Fick–Jacobs method as suggested by Kalinay does not exist in the data of Bowles et al. [ABSTRACT FROM AUTHOR]