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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
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