Fully Polarizable Multiconfigurational Self-consistent Field/Fluctuating Charge Approach
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arXiv
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| Autores principales: | , , , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| Materias: | |
| Acceso en línea: | |
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| _version_ | 1866929475754655744 |
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| author | Sepali, Chiara Goletto, Linda Lafiosca, Piero Rinaldi, Matteo Giovannini, Tommaso Cappelli, Chiara |
| author_facet | Sepali, Chiara Goletto, Linda Lafiosca, Piero Rinaldi, Matteo Giovannini, Tommaso Cappelli, Chiara |
| contents | A multiscale model based on the coupling of the multiconfigurational self-consistent field (MCSCF) method and the classical atomistic polarizable Fluctuating Charges (FQ) force field is presented. The resulting MCSCF/FQ approach is validated by exploiting the CASSCF scheme through application to compute vertical excitation energies of formaldehyde and para-nitroaniline in aqueous solution. The procedure is integrated with molecular dynamics simulations to capture the solute's conformational changes and the dynamic aspects of solvation. Comparative analysis with alternative solvent models, gas-phase calculations, and experimental data provides insights into the model's accuracy in reproducing solute-solvent molecular interactions and spectral signals. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2408_14891 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Fully Polarizable Multiconfigurational Self-consistent Field/Fluctuating Charge Approach Sepali, Chiara Goletto, Linda Lafiosca, Piero Rinaldi, Matteo Giovannini, Tommaso Cappelli, Chiara Chemical Physics A multiscale model based on the coupling of the multiconfigurational self-consistent field (MCSCF) method and the classical atomistic polarizable Fluctuating Charges (FQ) force field is presented. The resulting MCSCF/FQ approach is validated by exploiting the CASSCF scheme through application to compute vertical excitation energies of formaldehyde and para-nitroaniline in aqueous solution. The procedure is integrated with molecular dynamics simulations to capture the solute's conformational changes and the dynamic aspects of solvation. Comparative analysis with alternative solvent models, gas-phase calculations, and experimental data provides insights into the model's accuracy in reproducing solute-solvent molecular interactions and spectral signals. |
| title | Fully Polarizable Multiconfigurational Self-consistent Field/Fluctuating Charge Approach |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2408.14891 |