Published in

American Institute of Physics, The Journal of Chemical Physics, 16(158), 2023

DOI: 10.1063/5.0145189

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Communication: Non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model

Journal article published in 2023 by Eirik F. Kjønstad ORCID, Henrik Koch ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

We present an efficient implementation of analytical non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model. The derivative coupling elements are evaluated in a biorthonormal formulation in which the nuclear derivative acts on the right electronic state, where this state is biorthonormal with respect to the set of left states. This stands in contrast to earlier implementations based on normalized states and a gradient formula for the derivative coupling. As an illustration of the implementation, we determine a minimum energy conical intersection between the nπ* and ππ* states in the nucleobase thymine.