NMR Chemical Shift Computations at Second-Order Møller-Plesset Perturbation Theory Using Gauge-Including Atomic Orbitals and Cholesky-Decomposed Two-Electron Integrals
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2021
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| _version_ | 1866911922850365440 |
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| author | Burger, Sophia Lipparini, Filippo Gauss, Jürgen Stopkowicz, Stella |
| author_facet | Burger, Sophia Lipparini, Filippo Gauss, Jürgen Stopkowicz, Stella |
| contents | We report on a formulation and implementation of a scheme to compute NMR shieldings at second-order Moller-Plesset (MP2) perturbation theory using gauge-including atomic orbitals (GIAOs) to ensure gauge-origin independence and Cholesky decomposition (CD) to handle unperturbed as well as perturbed two-electron integrals. We investigate the accuracy of the CD for the derivatives of the two-electron integrals with respect to an external magnetic field as well as for the computed NMR shieldings, before we illustrate the applicability of our CD based GIAO-MP2 scheme in calculations involving up to about one hundred atoms and more than one thousand basis functions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2106_04658 |
| institution | arXiv |
| publishDate | 2021 |
| record_format | arxiv |
| spellingShingle | NMR Chemical Shift Computations at Second-Order Møller-Plesset Perturbation Theory Using Gauge-Including Atomic Orbitals and Cholesky-Decomposed Two-Electron Integrals Burger, Sophia Lipparini, Filippo Gauss, Jürgen Stopkowicz, Stella Chemical Physics We report on a formulation and implementation of a scheme to compute NMR shieldings at second-order Moller-Plesset (MP2) perturbation theory using gauge-including atomic orbitals (GIAOs) to ensure gauge-origin independence and Cholesky decomposition (CD) to handle unperturbed as well as perturbed two-electron integrals. We investigate the accuracy of the CD for the derivatives of the two-electron integrals with respect to an external magnetic field as well as for the computed NMR shieldings, before we illustrate the applicability of our CD based GIAO-MP2 scheme in calculations involving up to about one hundred atoms and more than one thousand basis functions. |
| title | NMR Chemical Shift Computations at Second-Order Møller-Plesset Perturbation Theory Using Gauge-Including Atomic Orbitals and Cholesky-Decomposed Two-Electron Integrals |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2106.04658 |