B-spline one-center method for molecular Hartree-Fock calculations
Abstract
We introduce one-center method in spherical coordinates to carry out Hartree-Fock calculations. Both the radial wave function and the angular wave function are expanded by B-splines, and the radial knots and angular knots are adjusted to deal with cusps properly, resulting in the significant improvement of convergence for several typical closed-shell diatomic molecules. B-splines could represent both the bound state and continuum state wave function properly, and the present approach has been applied to investigating ionization dynamics for H2 in the intense laser field adopting single-active-electron model.
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