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A multireference perturbation theory study on the Fe 2 molecule: in quest of the ground state

โœ Scribed by Angeli, Celestino; Cimiraglia, Renzo

Book ID
124166947
Publisher
Taylor and Francis Group
Year
2011
Tongue
English
Weight
182 KB
Volume
109
Category
Article
ISSN
0026-8976

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Intruder states in multireference pertur
Intruder states in multireference perturbation theory: The ground state of manganese dimer
โœ Cristopher Camacho; Henryk A. Witek; Shigeyoshi Yamamoto ๐Ÿ“‚ Article ๐Ÿ“… 2009 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 520 KB

## Abstract A detailed analysis of a severe intruder state problem in the multistate multireference perturbation theory (MSโ€MRPT) calculations on the ground state of manganese dimer is presented. An enormous number of detected intruder states (> 5000) do not permit finding even an approximate shape