Citation of VTSTTools

Vasp transition state theory tools

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pecher
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Joined: Wed Oct 29, 2014 1:51 pm

Citation of VTSTTools

Post by pecher »

Dear Graeme,

How do you want the VTSTTools Package to be cited? Someone pointed out to me that the Climbing-image NEB and the LBFGS algorithm are not implemented in standard VASP and that I should give a reference for the addon. Is this okay?

VTSTTools 3.1, Henkelman group, University of Texas, Austin, TX, USA, http://theory.cm.utexas.edu


Thank you and best wishes,
Josua
graeme
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Re: Citation of VTSTTools

Post by graeme »

Hi Josua,
First, I'm glad these tools were useful. The methods that we have developed are described in papers, such as for the
CI-NEB: 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).
or the dimer method: G. Henkelman and H. Jónsson, A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives, J. Chem. Phys. 111, 7010-7022 (1999).
The scripts are all pretty small and I don't think merit a citation. That said, citing the VTSTTools as you have it would also be great. Thanks!
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