The paper presents an analytic-derivative formulation and implementation of MP2 atomic axial tensors for VCD, validated against finite-difference results and used for (S)-methyloxirane spectra.
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Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order M{\o}ller-Plesset Perturbation Theory
The paper presents an analytic-derivative formulation and implementation of MP2 atomic axial tensors for VCD, validated against finite-difference results and used for (S)-methyloxirane spectra.