Configuration-based multi-reference second order perturbation theory

Configuration-based multi-reference second order perturbation theory

Various configuration-based multi-reference second order perturbation approaches were investigated and a new scheme averting intruder states was suggested. The codes based on these schemes were tested by example calculations.

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Veröffentlicht in:Science China. Chemistry 2000-12, Vol.43 (6), p.567-575
Hauptverfasser: Wang, Yubin, Gan, Zhengting, Su, Kehe, Wen, Zhenyi
Format: Artikel
Sprache:eng
Schlagworte:
Configurations
Perturbation theory
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Zusammenfassung:Various configuration-based multi-reference second order perturbation approaches were investigated and a new scheme averting intruder states was suggested. The codes based on these schemes were tested by example calculations.
ISSN:1006-9291
1674-7291
1862-2771
1869-1870
DOI:10.1007/BF02969504