"Gold-Standard" $Δ$-Machine Learned and Transferable Potential for Linear Alkanes
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866908554631315456 |
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| author | Qu, Chen Allison, Thomas C. Nandi, Apurba Houston, Paul L. Yu, Qi Conte, Riccardo Bowman, Joel M. |
| author_facet | Qu, Chen Allison, Thomas C. Nandi, Apurba Houston, Paul L. Yu, Qi Conte, Riccardo Bowman, Joel M. |
| contents | The conformational properties of linear alkanes, C$_n$H$_{2n+2}$, have been of intense interest for many years. Experiments and corresponding electronic structure calculations were first reported in the mid-2000s and continue to the present time. These focus on the minimum chain length where the transition from the linear minimum to the hairpin minimum occurs. We recently reported a transferable many-body permutationally invariant polynomial (MB-PIP) for linear alkanes using B3LYP electronic energies, which do not account for dispersion. Here we report a $Δ$-ML approach to elevate this B3LYP-based and new PBE0+MBD MB-PIP potentials using PNO-LCCSD(T)-F12 energies. The new $Δ$-corrected potentials predict the difference in these minima accurately, compared to benchmark CCSD(T) results, over the range C$_{12}$H$_{28}$ to C$_{28}$H$_{58}$. Vibrational power spectra are also reported for C$_{14}$H$_{30}$ and C$_{30}$H$_{62}$ using the uncorrected and $Δ$-ML B3LYP. These new PIP-MB potentials for linear alkanes are the most accurate ones currently available and can be used in studies of properties of linear alkanes. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2509_18478 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | "Gold-Standard" $Δ$-Machine Learned and Transferable Potential for Linear Alkanes Qu, Chen Allison, Thomas C. Nandi, Apurba Houston, Paul L. Yu, Qi Conte, Riccardo Bowman, Joel M. Chemical Physics The conformational properties of linear alkanes, C$_n$H$_{2n+2}$, have been of intense interest for many years. Experiments and corresponding electronic structure calculations were first reported in the mid-2000s and continue to the present time. These focus on the minimum chain length where the transition from the linear minimum to the hairpin minimum occurs. We recently reported a transferable many-body permutationally invariant polynomial (MB-PIP) for linear alkanes using B3LYP electronic energies, which do not account for dispersion. Here we report a $Δ$-ML approach to elevate this B3LYP-based and new PBE0+MBD MB-PIP potentials using PNO-LCCSD(T)-F12 energies. The new $Δ$-corrected potentials predict the difference in these minima accurately, compared to benchmark CCSD(T) results, over the range C$_{12}$H$_{28}$ to C$_{28}$H$_{58}$. Vibrational power spectra are also reported for C$_{14}$H$_{30}$ and C$_{30}$H$_{62}$ using the uncorrected and $Δ$-ML B3LYP. These new PIP-MB potentials for linear alkanes are the most accurate ones currently available and can be used in studies of properties of linear alkanes. |
| title | "Gold-Standard" $Δ$-Machine Learned and Transferable Potential for Linear Alkanes |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2509.18478 |