Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order Møller−Plesset Perturbation Theory
Authors:
Brendan M. Shumberger, Kirk C. Pearce, and T. Daniel Crawford
Affiliation:
Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States
Description:
We present the first analytic-derivative-based formulation of vibrational circular dichroism (VCD) atomic axial tensors for second-order Møller−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.
Publications:
- Brendan M. Shumberger, Kirk C. Pearce, and T. Daniel Crawford; Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order Møller−Plesset Perturbation Theory; J. Chem. Theory Comput., 2025
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Files:
| File Name | File Description | File Type | File Size | File URL |
|---|---|---|---|---|
| Supplementary Information | Supplementary information for the analytic computation of vibrational circular dichroism using second-order Møller−Plesset perturbation theory. | 105.94 KB | Login to download |