Home Forums density functional theory the Born-Oppenheimer approximation if Born-Oppenheimer approximation is not valid

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  • #7127
    biao
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    we will overestimate the H

    #7128
    biao
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    The Born-Oppenheimer approximation is only valid if the electron state is sufficiently separated from the other electron states. The Born-Oppenheimer approximation fails when the electronic states cross or approach.

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