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465. XASW: Atomic X-a and Molecular Multiple Scattering X-a
Electronic Structure Calculations (Version 2.0)
by Michael Cook, Department of Chemistry, Harvard
University, Cambridge, Massachusetts 02138 and David A.
Case, Department of Chemistry, University of
California, Davis, California 95616
This system sets up and solves the X-a scattering-wave
equations. It is for the VAX 11/780 running under VMS
3.1. However, it can readily be converted to IBM
hardware.
The restriction on this system is that it uses an
atomic radial mesh of 150 points. Other array
dimensions in the code are written as ampersanded
variables [e.g., ESTATE(&NST)] which can be edited to
any desired value. Instructions and suggested array
dimensions are given in the documentation.
For a spin-restricted polarization-basis calculation on
benzene, it takes 14 seconds to create the symmetry
file, 29 seconds to create the starting potential, 2
minutes and 36 seconds to do an energy search, 14
minutes 18 seconds to converge to self-consistency, and
5 minutes 8 seconds to calculate the one-electron
properties. (These times are all in VAX CPU.)
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 calculation of G-matrix elements.
This package is version 2 of XASW. It supersedes
version 1.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
XAONELP, a program for calculating one-electron
properties.
FORTRAN IV (VAX)
Lines of Code: 12,000
NOTE: This system is sufficiently complex that it will
be distributed on its own magnetic tape which will
be highly blocked. The largest block will be
10640.
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