7 Open-Shell and Excited-State Methods

7.10 Correlated Excited State Methods: The ADC(n) Family

The ADC(n) family of correlated excited state methods is a series of size-extensive excited state methods based on perturbation theory. Each order n of ADC presents the excited state equivalent to the well-known nth order Møller-Plesset perturbation theory for the ground state. Currently, the ADC variants ADC(0), ADC(1), ADC(2)-s, ADC(2)-x and ADC(3) are implemented in Q-Chem.Wormit:2014, Harbach:2014 The “resolution-of-the-identity” approximation can be used with any ADC variant. Additionally, there are spin-opposite scaling versions of both ADC(2) variants available.Krauter:2013, Wormit:2014 Core-excited states for the simulation of X-ray absorption spectra can be computed exploiting the core-valence separation (CVS) approximation. Currently, the CVS-ADC(1), CVS-ADC(2)-s, CVS-ADC(2)-x and CVS-ADC(3) methods are available.Wormit:2014, Wenzel:2014a, Wenzel:2014b, Wenzel:2015