Tesi etd-08142024-165542 |
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Tipo di tesi
Tesi di laurea magistrale
Autore
MAZZA, FRANCESCO
URN
etd-08142024-165542
Titolo
QM/classical multireference approaches for the study of molecules in solution
Dipartimento
CHIMICA E CHIMICA INDUSTRIALE
Corso di studi
CHIMICA
Relatori
relatore Prof.ssa Cappelli, Chiara
Parole chiave
- analytical gradient
- analytical nuclear gradient
- CASSCF
- FQ
- MCSCF
- multireference
- multiscale
- nuclear gradient
- QM/MM
- vibronic
Data inizio appello
17/09/2024
Consultabilità
Non consultabile
Data di rilascio
17/09/2064
Riassunto
This Thesis presents a multiscale model for the study of multireference systems in complex environments, integrating the Multi-Configurational Self-Consistent Field (MCSCF) approach with the classical Fluctuating Charges (FQ) force field.
Specifically, a novel set of equations for the MCSCF/FQ analytical nuclear gradient are derived to extend this method to the calculation of structural and spectroscopic properties. The Thesis provides a comprehensive overview of the theoretical foundation, implementation in the OpenMolcas software, validation through computational tests, and the application of this model to calculate vibronic spectra of aromatic molecules in solution.
Specifically, a novel set of equations for the MCSCF/FQ analytical nuclear gradient are derived to extend this method to the calculation of structural and spectroscopic properties. The Thesis provides a comprehensive overview of the theoretical foundation, implementation in the OpenMolcas software, validation through computational tests, and the application of this model to calculate vibronic spectra of aromatic molecules in solution.
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