Implementation of time-dependent density functional response equations

Ternary thiophene–X–thiophene semiconductor building blocks (X=fluorene, carbazole, phenothiazine): Modulating electronic properties and electropolymerization ability by tuning the X core

“…The excitation analysis had been performed by means of Time Dependent Density Functional Theory (TD-DFT) [53][54][55]; calculations were carried out based on geometries optimized by means ADF with the previously described method. For each excitation, the composition of the solution vector of the TD-DFT eigenvalue problem from which the transition dipole moments are computed [56][57][58] in terms of contributions from pairs of occupied and virtual MOs allows a convenient and intuitive analysis of the results in terms of "excitations" from occupied to virtual Kohn-Sham orbitals [59].…”

Synthesis and optical behaviour of mesoporous silica functionalized by organometallic molecules

“…The UV-vis absorption spectra calculations were carried out by means of the potential model based on statistical averaging of orbital potentials (SAOP) [12]. The SAOP potential was recently used in order to yield improved estimates for the second and third order optical susceptibilities and , as well as excitation energies for prototype molecules such as N 2 , C 2 H 4 , and CO in comparison with the LDA and LB94 potentials.…”

Theoretical Calculations of an Osmium Molecular Switch

“…The structures were fully optimized via analytical energy gradient methods implemented by Versluis and Ziegler [8], within the generalized gradient approximation (GGA) of Perdew-Wang (PW91) approximation for the exchange and correlation potential [9]. The Relativistic TD-DFT calculations have been performed on the optimized geometries with the ADF-RESPONSE module [10] which is an extension of the ADF package. The dichloroethane solvent phase was modelled employing the COnductor-like Screening MOdel (COSMO) [11] as implemented in ADF.…”