Tipo di tesi
Tesi di laurea magistrale
Titolo
QM/classical multireference approaches for the study of molecules in solution
Dipartimento
CHIMICA E CHIMICA INDUSTRIALE
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 (Italiano)
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.
