A Study of the Ionization Spectrum of 6,6-Dimethylfulvene Using Algebraic-Diagrammatic Construction and Coupled Cluster Methods

The electronic structure and ionization spectrum of 6,6-dimethylfulvene were calculated using the third-order algebraic-diagrammatic construction method for the one-particle Green’s function (IP-ADC(3)) and the equation-of-motion coupled-cluster method at the level of singles and doubles model (IP-E...

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Veröffentlicht in:	Russian Journal of Physical Chemistry A 2024-05, Vol.98 (5), p.878-885
Hauptverfasser:	Trofimov, A. B., Skitnevskaya, A. D., Belogolova, A. M., Iakimova, E. K., Gromov, E. V.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Chemistry and Materials Science Clusters Electronic structure Green's functions Ionization Photoelectrons Physical Chemistry XX SYMPOSIUM ON HIGH-RESOLUTION MOLECULAR SPECTROSCOPY (HighRus-2023)
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