Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866916562924994560 |
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| author | Shumberger, Brendan M. Pearce, Kirk C. Crawford, T. Daniel |
| author_facet | Shumberger, Brendan M. Pearce, Kirk C. Crawford, T. Daniel |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2501_06632 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory Shumberger, Brendan M. Pearce, Kirk C. Crawford, T. Daniel Chemical Physics 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. |
| title | Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2501.06632 |