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A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism

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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. (2017). A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism. The Journal of Chemical Physics, 146(21): 214111. doi:10.1063/1.4984618.


Cite as: http://hdl.handle.net/21.11116/0000-0007-6F2C-D
Abstract
A simple scheme for calculating approximate transition moments within the framework of the equation of motion coupled cluster method is proposed. It relies on a matrix inversion technique to calculate the excited state left eigenvectors and requires no additional cost over that of the excitation energy calculation. The new approximation gives almost identical UV-Vis spectra to that obtained using the standard equation of motion coupled cluster method with single and double excitations for molecules in a standard test set.