Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs

We present an efficient implementation of the second- and third-order single-reference algebraic diagrammatic construction theory for electron attachment (EA) ionization (IP) energies spectra (EA/IP-ADC(n), n = 2, 3). Our new EA/IP-ADC program features spin adaptation closed-shell systems, density fitting handling two-electron integral tensors, as well vectorized parallel tensor contractions. demonstrate capabilities our by applying EA/IP-ADC(n) (n 3) methods to compute photoelectron spectrum TEMPO radical, vertical adiabatic affinities two DNA base pairs (guanine-cytosine adenine-thymine). The computed using large diffuse basis sets with up 1028 molecular orbitals are found be in a good agreement best available results from experiment theoretical simulations.