Multireference perturbation theory can predict a false ground state

標題:	Multireference perturbation theory can predict a false ground state
作者:	Camacho, Cristopher Cimiraglia, Renzo Witek, Henryk A. 應用化學系應用化學系分子科學碩博班 Department of Applied Chemistry Institute of Molecular science
公開日期:	2010
摘要:	Prediction of a false ground state with popular variants of multireference perturbation theory (CASPT2 and MRMP) is reported for a remarkably simple chemical system: the Sc(2) molecule.
URI:	http://hdl.handle.net/11536/6231 http://dx.doi.org/10.1039/c000196a
ISSN:	1463-9076
DOI:	10.1039/c000196a
期刊:	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume:	12
Issue:	19
起始頁:	5058
結束頁:	5060
顯示於類別：	期刊論文

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