Constrained nuclear-electronic orbital second-order Moller-Plesset perturbation theory
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arXiv
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| _version_ | 1866915960312561664 |
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| author | Tucker, Gabrielle B. Brorsen, Kurt R. |
| author_facet | Tucker, Gabrielle B. Brorsen, Kurt R. |
| contents | A multicomponent second-order Møller-Plesset perturbation theory (MP2) method is derived and implemented within the constrained nuclear-electronic orbital (CNEO) framework from a multicomponent generalization of the Hylleraas functional. The CNEO-MP2 method includes electronic-nuclear and nuclear correlation in the calculation of vibrationally averaged molecular properties. Nuclear quantum effects like vibrational averaging, isotopic effects, and zero-point energy can be captured in a single calculation or geometry optimization with CNEO-MP2, eliminating the need to perform costly subsequent calculations to determine higher order force constants as required with many existing methods used to determine vibrational effects upon molecular properties. The CNEO-MP2 method is benchmarked on a test set of diatomic and small polyatomic molecules and ions. Herein, we present internuclear distances, bond angles, potential energy surfaces, and vibrational frequencies calculated with the CNEO-MP2 method to demonstrate that it correctly captures the effects of nuclear vibrational motion upon molecular properties. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_10267 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Constrained nuclear-electronic orbital second-order Moller-Plesset perturbation theory Tucker, Gabrielle B. Brorsen, Kurt R. Chemical Physics A multicomponent second-order Møller-Plesset perturbation theory (MP2) method is derived and implemented within the constrained nuclear-electronic orbital (CNEO) framework from a multicomponent generalization of the Hylleraas functional. The CNEO-MP2 method includes electronic-nuclear and nuclear correlation in the calculation of vibrationally averaged molecular properties. Nuclear quantum effects like vibrational averaging, isotopic effects, and zero-point energy can be captured in a single calculation or geometry optimization with CNEO-MP2, eliminating the need to perform costly subsequent calculations to determine higher order force constants as required with many existing methods used to determine vibrational effects upon molecular properties. The CNEO-MP2 method is benchmarked on a test set of diatomic and small polyatomic molecules and ions. Herein, we present internuclear distances, bond angles, potential energy surfaces, and vibrational frequencies calculated with the CNEO-MP2 method to demonstrate that it correctly captures the effects of nuclear vibrational motion upon molecular properties. |
| title | Constrained nuclear-electronic orbital second-order Moller-Plesset perturbation theory |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2602.10267 |