October, 2016

October 6, 2016

Relativistic Two-Component Particle–Particle TDA

In essence, this work discusses a simple scheme to compute the fine–structure splittings (FSS) of molecules using the pp-TDA. From the converged wave function of the (+2) cation of molecular systems, the neutral excitation energies may be recovered via the pp-TDA. If the cation was converged using a relativistic Hamiltonian, orbitals with total angular momentum […]