|
QCMP078. XASW: Atomic X-a and Molecular Multiple
Scattering X-aElectronic Structure
Calculations (Version 2)
by Michael Cook, Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138 and David A. Case, Department of Chemistry, University of California, Davis, California 95616 Converted by M. A. Makhyoun, Chemistry Department, Alexandria University, Alexandria, Egypt This system sets up and solves X-a scattering-wave equations. The restriction on XASW is that it uses an atomic radial mesh of 150 points. Instructions and suggested array dimensions are given in the documentation. The present package is fully double-precision and contains all the auxiliary programs needed to set up and converge a molecular system. The program contains a quasirelativistic option and an option for symmetry-optimized calculations of G-matrix elements. In addition to the molecular self-consistent- field X-a program (XASCF), the package includes four other programs: XATOM, a version of the Herman-Skillman atomic X-a program; XASYMFN, which creates symmetry- adaptedbasis-functionco-efficients; XAINPOT, which creates a starting potential; and XAONHELP, a program for calculating one- electron properties. Microsoft FORTRAN (v. 4.0 or later) Lines of Code: 12,000 |