7 Open-Shell and Excited-State Methods

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

(June 30, 2021)

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. 1202 Wormit M. et al.
Mol. Phys.
(2014), 112, pp. 774.
Link
, 414 Harbach P. H., Wormit M., Dreuw A.
J. Chem. Phys.
(2014), 141, pp. 064113.
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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. 575 Krauter C. M., Pernpointner M., Dreuw A.
J. Chem. Phys.
(2013), 138, pp. 044107.
Link
, 1202 Wormit M. et al.
Mol. Phys.
(2014), 112, pp. 774.
Link
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. 1202 Wormit M. et al.
Mol. Phys.
(2014), 112, pp. 774.
Link
, 1164 Wenzel J., Wormit M., Dreuw A.
J. Comput. Chem.
(2014), 35, pp. 1900.
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, 1165 Wenzel J., Wormit M., Dreuw A.
J. Chem. Theory Comput.
(2014), 10, pp. 4583.
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, 1163 Wenzel J. et al.
J. Chem. Phys.
(2015), 142, pp. 214104.
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Ionized and electron-attached states can be computed using the non-Dyson IP- and EA-ADC methods. Currently, the IP-ADC(2), IP-ADC(3), EA-ADC(2) and EA-ADC(3) methods are implemented. 258 Dempwolff A. L. et al.
J. Chem. Phys.
(2019), 150, pp. 064108.
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, 256 Dempwolff A. L. et al.
J. Chem. Phys.
(2020), 152, pp. 024113.
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, 257 Dempwolff A. L. et al.
J. Chem. Phys.
(2020), 152, pp. 024125.
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, 255 Dempwolff A. L. et al.
J. Chem. Phys.
(2021), 154, pp. 104117.
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