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131. Integral Evaluation Routines Package
by B. D. Roney and T. M. Spotswood, Department of Organic Chemistry, University of Adelaide, South Australia, and by M. L. Heffernan and B. H. James, Chemistry Department, Monash University, Clayton, Victoria, Australia This program offering is composed of a series of interrelated routines for the computation of one- and two-electron integrals.Treated specifically are overlap, kinetic energy, exchange nuclear attraction and Coulomb repulsion integrals; auxiliary functions provide the user with access to other types. In addition to these subroutines, test programs are also provided for certification purposes. FORTRAN IV (CDC 6400) Lines of Code: 1939 Recommended Citation: B. D. Roney et al., QCPE 11, 131 (1968). |