diff --git a/doc/user/driver.tex b/doc/user/driver.tex index 2330291bb6..3e8e36f4bb 100644 --- a/doc/user/driver.tex +++ b/doc/user/driver.tex @@ -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