By using local orbitals, we have studied the ground and the singlet n → π ∗ excited state of aldehydes and dialdehydes for a wide range of chain length, and ...
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Dec 6, 2011 · We here present an alternative local approach for an efficient and accurate computation of excitation energies which uses a truncated expansion ...
Abstract. A one-particle density matrix method to generate directly localized orbitals dedicated to multireference wave functions has been recently developed.
To switch to local aproximations calculated according to Ref. [9] (Boughton-Pulay procedure for excited states), set INTFRAC to zero. Occupied orbital pair ...
Nov 15, 2024 · Here, we introduce the LDA for excited states by considering a particular class of nonthermal ensemble states of the homogeneous electron gas.
Aug 25, 2022 · In these cases, localized orbitals may be useful for selecting the molecular region where the physical processes take place. Some examples are:.
Such orbitals may become useful in constructing the states of excitons, excited states of impurity centers or for LCAO calculations of energy bands. These ...
Feb 14, 2024 · In this work, we explore the use of Piris natural orbital functionals (PNOFs) to calculate excited-state energies by coupling their reconstructed second-order ...
In the present work, we focus on the construction of state-specific truncated PNO expansions for the excitation operator which describes in response theory the ...
The ground state (blue) is x2–y2 orbitals; the excited orbitals are in green; the arrows illustrate inelastic x-ray spectroscopy.