Modeling the Geometry of Polyenes in the Ground Electronic State

The accuracy of describing the geometry of polyenes in their ground electronic state by various methods is examined. To achieve high accuracy, it is proposed to use the SCS-MP2 method, taking into account the correlation of all electrons, including core ones, and using the cc-pwCVTZ atomic basis. It...

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Veröffentlicht in:	Russian Journal of Physical Chemistry A 2024-07, Vol.98 (7), p.1518-1525
Hauptverfasser:	Poddubnyy, V. V., Glebov, I. O.
Format:	Artikel
Sprache:	eng
Schlagworte:	Carotenoids Chemistry Chemistry and Materials Science Covalent bonds Electron states Errors Physical Chemistry Structure of Matter and Quantum Chemistry
Online-Zugang:	Volltext
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