Transition state optimization of periodic systems using delocalized internal coordinates
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2367-0
Abstract: In this work, we adapt our algorithm for relaxations of periodic systems (Bucko et al. in J Chem Phys 122: 124508, 2005) in delocalized internal coordinates of Baker et al. (J Chem Phys 105: 192, 1996)… read more here.
Keywords: transition; internal coordinates; delocalized internal; periodic systems ... See more keywords