Degeneracy breaking in the Hilbert-space coupled cluster method

Sigalit Berkovic; Uzi Kaldor

doi:10.1063/1.464135

Degeneracy breaking in the Hilbert-space coupled cluster method

Sigalit Berkovic^*, Uzi Kaldor

^*Corresponding author for this work

School of Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

The Hilbert space multireference coupled cluster method with single and double excitations (HS-MRCCSD) is applied to excited states of the N₂ molecule. Particular attention is given to the breaking of degeneracy, where sublevels which should be degenerate by symmetry come out separated by as much as 0.3 eV. This feature is explained by the fact that a truncated coupled cluster expansion starting from an open-shell determinant does not preserve spin or spatial symmetry.

Original language	English
Pages (from-to)	3090-3094
Number of pages	5
Journal	Journal of Chemical Physics
Volume	98
Issue number	4
DOIs	https://doi.org/10.1063/1.464135
State	Published - 1993

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abstract = "The Hilbert space multireference coupled cluster method with single and double excitations (HS-MRCCSD) is applied to excited states of the N2 molecule. Particular attention is given to the breaking of degeneracy, where sublevels which should be degenerate by symmetry come out separated by as much as 0.3 eV. This feature is explained by the fact that a truncated coupled cluster expansion starting from an open-shell determinant does not preserve spin or spatial symmetry.",

author = "Sigalit Berkovic and Uzi Kaldor",

year = "1993",

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AB - The Hilbert space multireference coupled cluster method with single and double excitations (HS-MRCCSD) is applied to excited states of the N2 molecule. Particular attention is given to the breaking of degeneracy, where sublevels which should be degenerate by symmetry come out separated by as much as 0.3 eV. This feature is explained by the fact that a truncated coupled cluster expansion starting from an open-shell determinant does not preserve spin or spatial symmetry.

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Degeneracy breaking in the Hilbert-space coupled cluster method

Abstract

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