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RELAX Output Data Groups

$coord

either updated cartesian coordinates if a successful coordinate update has been performed, or cartesian coordinates for input internal coordinates if only a conversion from internal to cartesian coordinates has been performed.
$basis

updated basis set exponents, basis sets contraction coefficients or scaling factors, if $optimize basis on has been specified.
$global

updated global scaling factor for all basis set exponents, if $optimize global on has been specified.
$forceapprox

an approximate force constant matrix to be used in quasi-Newton type geometry optimizations; this matrix will be improved in subsequent optimization cycles if one of the variable-metric methods ($forceupdate) has been chosen. See 5.3.13 and 18.2.15.
$forcestatic

a static (i.e. never updated) approximate force constant matrix to be used in DIIS-type geometry optimizations. It will be initialized by relax specifying: $forceupdate pulay ...modus=<dq|dq> static.
The next data groups are output by relax (depending on the optimization subject) in order to control the convergence of optimization procedures driven by the shell script jobex.
$maximum norm of cartesian gradient = real
$maximum norm of internal gradient = real
$maximum norm of basis set gradient = real

real is the absolute value of the maximum component of the corresponding gradient.


next up previous contents index
Next: Other Input/Output data used Up: Keywords for Module Relax Previous: Input Data Blocks Needed   Contents   Index
TURBOMOLE M