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Ricky Kendall 1998-09-08 18:55:22 +00:00
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doc/user/stepper.tex
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% $Id: stepper.tex,v 1.12 1998-09-08 18:53:31 d3e129 Exp $
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\label{sec:stepper}
The STEPPER module performs a search for critical points on the
@ -177,11 +181,11 @@ initial trust radius should most likely be decreased.
\section{Nuclear Hessian Options}
\section{Initial Nuclear Hessian Options}
Stepper uses a modified Fletcher-Powell algorithm to find the
transition state or energy minimum on the potential energy
hypersurface. There are two files left in the user's permanent
directory that are used to provide an initial hessian to critical
directory that are used to provide an initial hessian to the critical
point search algorithm. If these files do not exist then the default
is to use a unit matrix as the initial hessian. Once Stepper executes
it generates a binary dump file by the name of \verb+name.stpr41+