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Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method
Nakata, Hiroya, Nishimoto, Yoshio, Fedorov, Dmitri G.Volume:
145
Language:
english
Journal:
The Journal of Chemical Physics
DOI:
10.1063/1.4959231
Date:
July, 2016
File:
PDF, 5.77 MB
english, 2016