For DFT calculations, I reccomend the Broyden-Fletcher-Gooddard-Shanno (BFGS) as implemented in ORCA program (or any other related types Broyden), BFGS is a Quasi-Newton second-derivative line search method with high efficiency, . In semiempirical calculations, the EF method is the best, as implemented in MOPAC. However in molecular dynamic calculations I do not know about the application of these ones.
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