UT theoretical chemistry code forum

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

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!