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Evaluation of the nuclear derivative coupling matrix elements with canonical molecular orbitals

2 Evaluation of the nuclear derivative coupling matrix elements with canonical molecular orbitals [Pg.263]

In the evaluation of the nuclear derivative coupling elements around a crossing seam, the electronic phase should be appropriately taken into account. In addition, it should be noted that NDCs are singular at cross- [Pg.263]




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Canonical molecular orbitals

Coupling elements

Derivative couplings

Derivative evaluation

Elements molecular

Elements with

Evaluation of Matrix Elements

Evaluation of derivatives

Matrix element

Matrix elements evaluation

Matrix molecular

Matrix, The

Molecular derivation

Molecular evaluation

Nuclear couplings

Nuclear evaluation

Nuclear matrix

Nuclear matrix element

Orbit coupling

Orbital derivative

Orbitals canonical

Orbitals, nuclear

The Orbitals

The coupling matrices

The coupling matrix element

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