Analytic Gradients of Configuration Interaction Energies
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چکیده
منابع مشابه
Analytic energy gradients for constrained DFT- configuration interaction Citation
The constrained density functional theory–configuration interaction (CDFT-CI) method has previously been used to calculate ground-state energies and barrier heights, and to describe electronic excited states, in particular conical intersections. However, the method has been limited to evaluating the electronic energy at just a single nuclear configuration, with the gradient of the energy being ...
متن کاملAnalytic energy gradients for constrained DFT-configuration interaction.
The constrained density functional theory-configuration interaction (CDFT-CI) method has previously been used to calculate ground-state energies and barrier heights, and to describe electronic excited states, in particular conical intersections. However, the method has been limited to evaluating the electronic energy at just a single nuclear configuration, with the gradient of the energy being ...
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