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We present an efficient implementation of the second- and third-ordersingle-reference algebraic diagrammatic construction theory for electronattachment (EA) and ionization (IP) energies and spectra (EA/IP-ADC(n), n = 2,3). Our new EA/IP-ADC program features spin adaptation for closed-shellsystems, density fitting for efficient handling of the two-electron integraltensors, as well as vectorized and parallel implementation of tensorcontractions. We demonstrate capabilities of our efficient implementation byapplying the EA/IP-ADC(n) (n = 2, 3) methods to compute the photoelectronspectrum of the TEMPO radical, as well as the vertical and adiabatic electronaffinities of TEMPO and two DNA base pairs (guanine-cytosine andadenine-thymine). The spectra and electron affinities computed using largediffuse basis sets with up to 1028 molecular orbitals are found to be in a goodagreement with the best available results from the experiment and theoreticalsimulations.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

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