Size-extensivity correction for the state-specific multireference Brillouin–Wigner coupled-cluster theory
作者： Ivan Hubač , Jiřı́ Pittner , Petr Čársky
DOI: 10.1063/1.481493
关键词: Physics 、 Error detection and correction 、 Quantum mechanics 、 State specific 、 Coupled cluster 、 Brillouin zone 、 Amplitude 、 A priori and a posteriori 、 Classical mechanics
摘要: We present a simple posteriori correction for the state-specific multireference Brillouin–Wigner coupled-cluster (MR BWCCSD) theory, which eliminates its size-extensivity error. In converged amplitudes we drop terms that were identified to be responsible lack of size extensivity. performed MR BWCCSD calculations with this on CH2, SiH2, twisted ethylene, F2, and ozone are all, from computational point view, typical representatives two-reference problems. Comparison rigorously size-extensive experiment shows error corrected is only few tenths kcal/mol.
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