Analysis of and remedies for unphysical ground states of the multireference averaged coupled-pair functional

A Multireference Configuration Interaction (MRCI) wavefunction includes both static and dynamic electron correlation. MRCI's well-known flaw, a lack of size extensivity, can be ameliorated with the Multireference Averaged Coupled-Pair Functional (MRACPF). However, the original MRACPF is frequen...

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Veröffentlicht in:	The Journal of chemical physics 2014-01, Vol.140 (2)
Hauptverfasser:	Krisiloff, David B., Oyeyemi, Victor B., Libisch, Florian, Carter, Emily A., Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey 08544, Andlinger Center for Energy and the Environment, Princeton University, Princeton, New Jersey 08544-5263
Format:	Artikel
Sprache:	eng
Schlagworte:	ATOMIC AND MOLECULAR PHYSICS CONFIGURATION INTERACTION DEFECTS ELECTRON CORRELATION GROUND STATES INSTABILITY WAVE FUNCTIONS
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