Abstract
A transformation of the virtual Kohn-Sham orbitals is proposed to a set of charge-transfer orbitals (CTOs) adapted to description of CT excitations. The CTO scheme offers a simple estimate of the CT excitation energy with an orbital energy difference. This estimate reproduces well the reference values of the configuration interaction (CI) method in a wide range of donor-acceptor separations in the paradigmatic He-Be complex. CTO-based orbital energy and shape indices are proposed to assess the suitability of the CT description with virtual orbitals of a given basis set. Both indices yield correct trends for the Kohn-Sham and Hartree-Fock orbitals.
| Original language | English |
|---|---|
| Pages (from-to) | 51-54 |
| Number of pages | 4 |
| Journal | Chemical Physics Letters |
| Volume | 667 |
| DOIs | |
| Publication status | Published - Jan 2017 |
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SDG 7 Affordable and Clean Energy
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