|
327. PCIRAD: The PCILO Method Extended to Localized
Open-Shell Systems
by J. Langlet and J. P. Malrieu, Laboratoire de Chimie Quantique, Institut de Biologie Physicochimique, Paris, France, and J. Douady, Y. Ellinger and R. Subra, Laboratoire de Chimie Organique Physique, Dpartement de Recherche Fondamentale, C.E.A.-C.E.N.G., Grenoble, France This program calculates the energy and hydrogen hyperfine splittings of open-shell systems containing H, C, N, O, and F atoms. This method is an extension of the PCILO method to radical systems where the unpaired electron may be localized mainly on one atomic orbital of the radical site.Completely delocalized radicals cannot be calculated by the present version of the method, the benzyl radical representing the upper limit of validity. In its present form, the program calculates the electronic ground state energy and the hydrogen spin density. FORTRAN IV (IBM) Lines of Code: 1743 Recommended Citation: J. Langlet et al., QCPE 11, 327 (1977). |