EIKONXS
EIKONXS - eikonal (classical trajectory) program can accept adiabatic or
diabatic molecular data, uses defenition of the CTF of Errea et al. and can
compute a classical trajectory conserving energy for several choices of
initial condition, or just use a straight line. A collection of printed
documentation and notes is available from the author.
A transformation from adiabatic to diabatic data is built into module
diab which can speed up the calculation of amplitudes. Total and differential
cross sections can be obtained, a long-range extrapolation method is included,
and routines for orbital alignment analysis are available. A parallel version
of this program suite has been implemented on the Intel iPSC/2 at Daresbury and
will also run on a Meiko Computing Surface using Fortnet with simple
modifications.
This program is based on the philosophy of Pampa (Salin and Piacentini)
but uses an integration method due to Billing and Baer.
Author: R.J. Allan
STFC, Daresbury Laboratory, Daresbury, Warrington WA4 4AD
Download it here.
QUANTXS
QUANTXS - quantal program, accepts diabatic molecular data in the same format
as EIKONXS. The latter program can be used to produce this data from adiabatic
results using the diab module. Produces total and differential cross sections
and uses an interpolation scheme to reduce the number of partial wave
amplitudes actually evaluated.
Integration methods used are the log-derivative method of Johnson and the
"improved" log-derivative method of Manolopoulos. The original log-derivative program was written be K.-E.Thylwe.
Author: R.J. Allan STFC, Daresbury Laboratory, Daresbury, Warrington WA4 4AD
Download the code here, the documentation here.
SEMICLXS
SEMICLXS - A collection of semiclassical two-state charge-transfer programs
which were compared by Allan and Korsch. Methods are Landau-Zener, Magnus and
Uniform Semiclassical. Input data is either adiabatic, diabatic or equivalent
analytically defined potentials. File format is the same as in EIKONXS which
can be used to prepare the diabatic numerical data.
Output consists of probabilities, differential cross sections and total
cross sections integrated over these. A classical deflection function is also
evaluated based on a number of methods, and the turning points are given.
A write up of the program is available from the author.
N.B.
The .all files containing the programs and data are designed to be unloaded
in a UNIX machine by typing
sh .all .
Author: R.J. Allan STFC, Daresbury Laboratory, Daresbury, Warrington WA4 4AD
Download it here.
