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A local similarity transformed equation of motion approach for calculating excited states

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Izsák,  Róbert
Research Group Izsák, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Izsák, R. (2021). A local similarity transformed equation of motion approach for calculating excited states. International Journal of Quantum Chemistry, 121(3): e26327. doi:10.1002/qua.26327.


Cite as: http://hdl.handle.net/21.11116/0000-0007-A924-2
Abstract
The efficient and accurate calculation of excitation energies and properties for large molecular systems remains a challenge. In this perspective, local implementation of the similarity‐transformed equation of motion‐coupled cluster method will be briefly outlined, and its current uses and future potentials will be shortly summarized. The available calculations using this new method suggest that it can be applied to a variety of large systems, for which it delivers accurate results.