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A Density-Matrix Formulation of Vibrational Circular Dichroism Spectra for Møller-Plesset and Configuration Interaction Methods
We reformulate the overlap of wave-function derivatives that defines the atomic axial tensors (AATs) and velocity-gauge atomic polar tensors (VG-APTs) used to compute vibrational circular dichroism (VCD) rotatory strengths. In place of our earlier determinant-level derivatives, the new approach expr
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