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• W2006237002 abstract "A new proposal for determining CI quasi-diabatic states, potential energy surfaces and electronic couplings is introduced using the quasi-degenerate perturbation theory (QDPT); zeroth-order CI adiabatic states, resulting from a partial diagonalisation, are submitted to a unitary transformation in order to yield quasi-diabatic states presenting the maximum overlap with an external set of independent diabatic reference functions. An effective Hamiltonian in the quasi-diabatic representation is then obtained by applying the QDPT in the model space spanned by the quasi-diabatic states. This algorithm is exemplified by the HeNe2+1 Sigma + states for which the dynamical couplings are computed using finite difference techniques combined with first-order transition density matrices." @default.
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• W2006237002 date "1985-08-14" @default.
• W2006237002 modified "2023-10-16" @default.
• W2006237002 title "Quasi-diabatic states and dynamical couplings from ab initio CI calculations: a new proposal" @default.
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• W2006237002 doi "https://doi.org/10.1088/0022-3700/18/15/014" @default.
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