Report
Fully Polarizable Multiconfigurational Self-consistent Field/Fluctuating Charge Approach
| العنوان: | Fully Polarizable Multiconfigurational Self-consistent Field/Fluctuating Charge Approach |
|---|---|
| المؤلفون: | Sepali, Chiara, Goletto, Linda, Lafiosca, Piero, Rinaldi, Matteo, Giovannini, Tommaso, Cappelli, Chiara |
| سنة النشر: | 2024 |
| المجموعة: | Physics (Other) |
| مصطلحات موضوعية: | Physics - Chemical Physics |
| الوصف: | 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. Comment: 32 pages, 7 figures |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/2408.14891 |
| رقم الانضمام: | edsarx.2408.14891 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |