Hupp T, Engels B, Görling A (2003)
Publication Type: Journal article, Original article
Publication year: 2003
Original Authors: Hupp T., Engels B., Görling A.
Publisher: American Institute of Physics (AIP)
Book Volume: 119
Pages Range: 11591-11601
Journal Issue: 22
DOI: 10.1063/1.1624593
A study was performed to test how well LHF orbitals describe the excited states of carbon monoxide, formaldehyde and acetone in MRCI calculations. It was determined to what extent difficulties are related to the quality of the EXX Rydberg orbitals and how this behavior is influenced by orbital relaxation effects. Furthermore, it was determined to what extent the LHF orbitals are also suited for an MRPT2 approach. The resultant data were analyzed in detail.
APA:
Hupp, T., Engels, B., & Görling, A. (2003). Advantages and limitations of Kohn-Sham orbitals as single electron basis for multireference configuration interaction and multireference perturbation theory. Journal of Chemical Physics, 119(22), 11591-11601. https://doi.org/10.1063/1.1624593
MLA:
Hupp, T., Bernd Engels, and Andreas Görling. "Advantages and limitations of Kohn-Sham orbitals as single electron basis for multireference configuration interaction and multireference perturbation theory." Journal of Chemical Physics 119.22 (2003): 11591-11601.
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