Publications in Scientific Journals:
D. Krisiloff, V. Oyeyemi, F. Libisch, E Carter:
"Analysis of and remedies for unphysical ground states of the Multireference Averaged Coupled-Pair Functional";
Journal of Chemical Physics,
140
(2014),
024102.
English abstract:
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 frequently unstable, sometimes producing unphysical results. The more Multireference Averaged Quadratic Coupled-Cluster and MRACPF2 functionals also occasionally exhibit unphysical behavior. We find that these instabilities are avoided crossings with unphysical solutions to the MRACPF equations. We present two approaches to avoid the undesirable unphysical solutions.
"Official" electronic version of the publication (accessed through its Digital Object Identifier - DOI)
http://dx.doi.org/10.1063/1.4861035
Created from the Publication Database of the Vienna University of Technology.