Sumários
Praticas P3-P4
16 Abril 2019, 14:00 • Benedito José Costa Cabral
P3
Energetics of the trans-cis isomerization and elec-
tronic absorption of a photo-switch: azobenzene
P4
Cation- interactions in X+-benzene complexes
(X=Na,K) and complexation of cationic species with
calix[4]arene
Trabalhos práticos P2-P3
9 Abril 2019, 14:00 • Benedito José Costa Cabral
P2
Dispersion interactions in the benzene dimer:
density functional theory (DFT) with empirical dis-
persion versus second order Mller-Plesset perturbation theory (MP2)
P3
Energetics of the trans-cis isomerization and electronic absorption of a photo-switch: azobenzene
Introdução à Teoria do Funcional da densidade
9 Abril 2019, 13:00 • Benedito José Costa Cabral
The expectation value of the energy is a functional of the wave-
function
The Hartree-Fock approximation