Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf
In the contribution we discuss the application of computational chemistry to calculate spectroscopical parameters. We first present the foundations of computational chemistry in a very short form. We will show problems and advantages of DFT. Then we will show how spectroscopical parameters (IR,UV-VIS,NMR) can be calculated and what accuracy can be expected.
Keywords: computational chemistry; DFT; ab initio; actinides; spin-orbit coupling; relativistic effects
Invited lecture (Conferences)
ThUL School 2017, 16.-20.10.2017, Jülich, Deutschland