| Autor: |
Kitsaras, Marios-Petros, Grazioli, Laura, Stopkowicz, Stella |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 3/7/2024, Vol. 160 Issue 9, p1-16, 16p |
| Abstrakt: |
In this paper, we report on the implementation of CC2 and CC3 in the context of molecules in finite magnetic fields. The methods are applied to the investigation of atoms and molecules through spectroscopic predictions and geometry optimizations for the study of the atmosphere of highly magnetized White Dwarf stars. We show that ground-state finite-field (ff) CC2 is a reasonable alternative to CCSD for energies and, in particular, for geometrical properties. For excited states, ff-CC2 is shown to perform well for states with predominant single-excitation character. Yet, for cases in which the excited state wavefunction has double-excitation character with respect to the reference, ff-CC2 can easily lead to completely unphysical results. Ff-CC3, however, is shown to reproduce the CCSDT behavior very well and enables the treatment of larger systems at a high accuracy. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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