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Towards a pair natural orbital coupled cluster method for excited states

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Dutta,  Achintya Kumar
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Neese,  Frank
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Izsák,  Róbert
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Citation

Dutta, A. K., Neese, F., & Izsák, R. (2016). Towards a pair natural orbital coupled cluster method for excited states. The Journal of Chemical Physics, 145(3): 034102. doi:10.1063/1.4958734.


Cite as: http://hdl.handle.net/21.11116/0000-0007-84CA-0
Abstract
The use of back-transformed pair natural orbitals in the calculation of excited state energies, ionization potentials, and electron affinities is investigated within the framework of equation of motion coupled cluster theory and its similarity transformed variant. Possible approaches to a more optimal use of pair natural orbitals in these methods are indicated.