Triple and quadruple excitation contributions to the binding in Be clusters: Calibration calculations on Be3

John D. Watts, Ivan Cernusak, Jozef Noga, Rodney J. Bartlett, Charles W. Bauschlicher, Timothy J. Lee, Alistair P. Rendell, Peter R. Taylor

Research output: Contribution to journalArticlepeer-review

46 Citations (Scopus)

Abstract

We have investigated the contribution of connected triple and quadruple excitations to the binding in Be3 by comparing various coupled-cluster (CC) and truncated configuration-interaction (CI) treatments with multireference CI (MRCI) and full CI (FCI) calculations. The CC method with single and double excitations (CCSD) produces results that differ substantially from more elaborate treatments, but most extensions to CCSD that account approximately for connected triple excitations perform very well. In contrast, good agreement with FCI for Be2 can be achieved only with the highest level CC and MRCI methods.

Original languageEnglish
Pages (from-to)8875-8880
Number of pages6
JournalThe Journal of Chemical Physics
Volume93
Issue number12
DOIs
Publication statusPublished - 15 Dec 1990
Externally publishedYes

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