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Update documentation on converegence criteria

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Yuri Alexeev 2003-04-14 21:32:44 +00:00
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doc/user/driver.tex
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@ -81,6 +81,15 @@ root mean square of the Cartesian step.
XRMS 0.0036d0 0.00120 0.00004
\end{verbatim}
Note that GMAX and GRMS used for convergence of geometry may significantly vary in
different coordinate systems such as Z-matrix, redundant internals, or Cartesian.
The coordinate system is defined in the input file (default is Z-matrix).
Therefore the choice of coordinate system may slightly affect converged energy.
Although in most cases XMAX and XRMS are last to converge which are always done
in Cartesian coordinates, which insures convergence to the same geometry in
different coordinate systems.
The old criterion may be recovered with the input
\begin{verbatim}
gmax 0.0008; grms 1; xrms 1; xmax 1