Reference ???

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graeme
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Re: Reference ???

Post by graeme »

I'm not picky about references. The original CI-NEB reference is

G. Henkelman, B.P. Uberuaga, and H. Jónsson, A climbing image nudged elastic band method for finding saddle points and minimum energy paths, J. Chem. Phys. 113, 9901-9904 (2000).

Some optimizer improvements were described here:

D. Sheppard, R. Terrell, and G. Henkelman, Optimization methods for finding minimum energy paths, J. Chem. Phys. 128, 134106 (2008).
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