Continuum wavefunction solver for GRASP

✍ Scribed by W.F. Perger; Z. Halabuka; D. Trautmann

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 668 KB
• Volume: 76
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/0010-4655(93)90136-z

✦ Synopsis

Relativistic VN_ 1 continuum orbitals are solved numerically within the framework of the GRASP code [K. Dyall et al., Comput. Phys. Commun. 55 (1989) 425]. Normalization is accomplished with a relativistic WKB method or curve fitting, depending on whether the core is an ion or is neutral. In the normalization, the phase shift (relative to hydrogen) is also calculated. The spacing of the radial grid at large radial distances is automatically determined to provide at least 10 grid points per half cycle of the wavefunction. Lagrange multipliers are automatically determined.