Tesi etd-01072025-112228 |
Link copiato negli appunti
Tipo di tesi
Tesi di laurea magistrale
Autore
LAPI, LORENZO
URN
etd-01072025-112228
Titolo
Computational Implementation of Frequency-Dependent Response Properties at the CASSCF Level
Dipartimento
CHIMICA E CHIMICA INDUSTRIALE
Corso di studi
CHIMICA
Relatori
relatore Lipparini, Filippo
Parole chiave
- casscf
- computational
- frequency-dependent
- implementation
- interaction
- light
- molecular
- properties
- response
- theory
Data inizio appello
23/01/2025
Consultabilità
Non consultabile
Data di rilascio
23/01/2028
Riassunto
In this thesis work, various implementations of algorithms aimed at solving the standard response equation for the TDDFT, HF and, in particular, for the CASSCF method, have been carried out. Numerical tests of such algorithms have been done, in order to highlight a new, more efficient algorithm, that was then used to compute two important frequency-dependent molecular properties: optical rotation and dynamic polarization.
File
| Nome file | Dimensione |
|---|---|
La tesi non è consultabile. |
|