The excited, ionized and electron attached states within the EOM-CC approach with full inclusion of connected triple excitations

Monika Agnieszka Musial (1)

1 Institute of Chemistry

The EOM-CCSDT method is discussed in the context of the calculations of excitation energies, ionization potentials and electron affinity. The EOM-CC formalism relies on the diagonalization of the CI-like matrix representing similarity transformed Hamiltonian. This operator is non-Hermitian and - in the case of the EOM-CCSDT model - includes also three- and four-body elements which have to be treated in a special factorized manner to avoid very high scaling of the method - and at the same time - to keep the method fully rigorous. An analysis of the results indicates that the inclusion of triples for the EE reduces the average error twice and for the IP - three times. The performance of the EOM-CCSDT scheme for the EA is more difficult to assess due to scarcity of the experimental data.

Mots clés: Physical Sciences

Monika Agnieszka Musial. The excited, ionized and electron attached states within the EOM-CC approach with full inclusion of connected triple excitations. Molecular Physics, 2010, pp.1. ⟨10.1080/00268976.2010.510854⟩. ⟨hal-00617919⟩