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arXiv · 2501.06632

Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order M{\o}ller-Plesset Perturbation Theory

Brendan M. Shumberger·Kirk C. Pearce·T. Daniel Crawford
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Abstract

We present the first analytic-derivative-based formulation of vibrational circular dichroism (VCD) atomic axial tensors for second-order Moller-Plesset (MP2) perturbation theory. We compare our implementation to our recently reported finite-difference approach and find close agreement, thus validating the new formulation. The new approach is dramatically less computationally expensive than the numerical-derivative method with an overall computational scaling of $O(N^6)$. In addition, we report the first fully analytic VCD spectrum for (S)-methyloxirane at the MP2 level of theory.

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Brendan M. Shumberger, Kirk C. Pearce, T. Daniel Crawford. 2025-01-11. Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order M{\o}ller-Plesset Perturbation Theory. https://arxiv.org/abs/2501.06632

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