A new implementation of ab initio ehrenfest dynamics using electronic configuration basis: Exact formulation with molecular orbital connection and effective propagation scheme with locally quasi-diabatic representation

Kunisada, Tomotaka ; Ushiyama, Hiroshi ; Yamashita, Koichi

International journal of quantum chemistry, 2016-08, Vol.116 (16), p.1205-1213 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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