Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 5 of 5 for “"CASPT2"”.
-
Estudio de propiedades de compuestos de Au(I) y Au(III) con ligandos N-dadores
… experimental y teóricamente a nivel CASSCF/CASPT2 y DFT/TD-DFT la luminiscencia dual del ligando 4-(dimetilamino)piridina. Los resultados permiten validar el empleo de los cálculos DFT/TD-DFT para este tipo de análisis, lo que permite, a su vez, aplicarlos en el estudio de sistemas …
-
Advances in Multiconfiguration Pair Density Functional Theory and Applications to Excited State, Singlet-Triplet Gaps and Magnetism
… for example, multireference perturbation theory (CASPT2). In this work, MC-PDFT is applied to study excited states and magnetism. MC-PDFT is extended to use density matrix renormalization group wavefunction as reference to study large systems such as singlet-triplet gaps in polyacenes and …
-
Challenging systems for quantum chemistry : inorganic excited states and intermolecular aggregates
… of Mn2(CO)10 and Cr(CO)6 is described using CASPT2 to recover the dynamic correlation of the system and compare with previous CASSCF results. The last part focuses on intermolecular aggregates. Supramolecular structures have grown in importance in recent years due to their potential …
-
Simulating and controlling non-adiabatic effects in ultrafast photochemistry
… . Photochem. Photobio. 190:190-199,2007]. Using CASPT2 we add dynamic correlation to the description of the excited states, improving their accuracy dramatically. Seven coupled states and all vibrational mode are included in the model and the parameters are obtained by fitting to points provided …
-
Analyzing Electronic Correlation Effects in Molecules and Semiconductor Point Defects from First Principles Beyond Density Functional Theory
Transition-metal based molecules and point defects in wide-bandgap semiconductors have been of particular interest lately due to their potential quantum information science applications. To accurately calculate the electronic properties of these systems from first principles, it is important to …