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Questions related from Sumegha Godara
I used dimer method to run TS search, as written in the mannual I did not get any DIMCAR file. Can anyone please tell me now how to get energy barrier with this dimer run? Thanks in advance.
18 October 2017 1,700 2 View
I want to calculate vibrational frequencies and Gibbs free energy of 55 atoms cluster of the transition metal (e.g. Fe, Pt, Ru etc.). I went through the manual of Phonopy but the process of...
29 August 2016 715 3 View
