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
Citation of VTSTTools
Moderator: moderators
Re: Citation of VTSTTools
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!
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!