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Implementation of the analytic energy gradient for the combined time-dependent density functional theory∕effective fragment potential method: Application to excited-state molecular dynamics simulations
Minezawa, Noriyuki, De Silva, Nuwan, Zahariev, Federico, Gordon, Mark S.Volume:
134
Year:
2011
Language:
english
DOI:
10.1063/1.3523578
File:
PDF, 740 KB
english, 2011