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QCMP086. XASW: Atomic X-a System (Version 2)
(Protected Mode Version for PS/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 G. Kapsomenos, Faculty of Chemistry, AristotleUniversityof Thessaloniki, P. O. Box 135, 540 06 Thessaloniki, Greece 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- adapted basis-function coefficients; XAINPOT, which creates a starting potential; and XAONHELP, a program for calculating one- electron properties. NOTE:To utilize this system you must have at least 2 Mb of memory. Due to the size of the system, we will distribute it on 3 1/2" diskettes only. FORTRAN (Microsoft v. 4.1) Lines of Code: 12,000 |