EOM-CCSDT study of the low-lying ionization potentials of ethylene, acetylene and formaldehyde

The equation-of-motion coupled-cluster (EOM-CCSDT) method with full triples is applied to the vertical ionization potentials (IP) of ethylene, acetylene and formaldehyde at the basis set limit. The theoretical results are accurate enough to define a consistent set of vertical ionization potentials....

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Bibliographic Details
Published in:Chemical physics letters 2004-01, Vol.384 (4), p.210-214
Main Authors: Musia, Monika, Bartlett, Rodney J.
Format: Article
Language:English
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Summary:The equation-of-motion coupled-cluster (EOM-CCSDT) method with full triples is applied to the vertical ionization potentials (IP) of ethylene, acetylene and formaldehyde at the basis set limit. The theoretical results are accurate enough to define a consistent set of vertical ionization potentials. EOM-CCSDT improves the IP-EOM-CCSD values by up to 0.4 eV for H 2CO, 0.3 eV for C 2H 4 and 0.2 eV for C 2H 2.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2003.11.059