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

doi:10.1063/1.459226

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

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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 language	English
Pages (from-to)	8875-8880
Number of pages	6
Journal	The Journal of Chemical Physics
Volume	93
Issue number	12
DOIs	https://doi.org/10.1063/1.459226
Publication status	Published - 15 Dec 1990
Externally published	Yes

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

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.",

author = "Watts, {John D.} and Ivan Cernusak and Jozef Noga and Bartlett, {Rodney J.} and Bauschlicher, {Charles W.} and Lee, {Timothy J.} and Rendell, {Alistair P.} and Taylor, {Peter R.}",

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T2 - Calibration calculations on Be3

AU - Watts, John D.

AU - Cernusak, Ivan

AU - Noga, Jozef

AU - Bartlett, Rodney J.

AU - Bauschlicher, Charles W.

AU - Lee, Timothy J.

AU - Rendell, Alistair P.

AU - Taylor, Peter R.

PY - 1990/12/15

Y1 - 1990/12/15

N2 - 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.

AB - 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.

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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ER -

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

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