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AutoTS edited this page Jan 13, 2021 · 3 revisions

T.A.Y.L.O.R

Transition-State Automation Yields Lots Of Results

T.A.Y.L.O.R is an open source software that automates the process of creating transition states. Currently it only works with gaussian and xtb/crest but in the future we hope to add compatibility with other software.

T.A.Y.L.O.R takes two input files and automates the process of running a crest conformational search, picking the best conformers to test, running ModRedundant calculations on those conformers, checking each for validity, and then piping them into a gaussian TS search. It works most effectively when trying to create a large quantity of Transition States, especially to be used in Machine Learning.

T.A.Y.L.O.R is still in Beta and we are working on improving it and eliminating all bugs. For any bug reports or suggestions contact Dan Ess at dhe@chem.byu.edu.

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