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Purpose

relax drives and controls a non-linear optimization procedure to locate the minimum (or a stationary point) of a function f (x) . In TURBOMOLE f is always the electronic energy, and the coordinates x will be referred to as general coordinates. They include The optimization employs an iterative procedure based on gradients ∇f of the current and, if available, previous iterations. Various procedures can be applied: steepest descent, Pulay's DIIS, quasi-Newton, conjugate gradients, as well as combinations of them. relax carries out: The mode of operation is chosen by the keywords $optimize and $interconversion and the corresponding options, which will be described in the following sections.


next up previous contents index
Next: Optimization of General Coordinates Up: Program Relax Previous: Program Relax   Contents   Index
TURBOMOLE M