|
587. Atomic Self-Consistent-Field Program by the Basis-Set
Expansion Method (Bielefeld Version)
by Russell M. Pitzer, Department of Chemistry, The Ohio State University, 140 W. 18th Avenue, Columbus, Ohio 43210 This program carries out atomic self-consistent-field (SCF) calculations for Slater or Gaussian basis sets. Effective core potential may be used. The number of open shells is, with some exceptions, limited to one for each symmetry. The antecedents of this program are (1) the version by Roothaan and Bagus, written in assembly language for the IBM 709X series computers and (2) the subsequent FORTRAN version by Roos, Salez, Veillard and Clementi. The present version is one of many descendants of the latter. However, in the program documentation, the features of this version will be described principally with respect to the Roothaan-Bagus version. FORTRAN 77 Lines of Code: 1593 |