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L. Thøgersen, J. Olsen / Chemical Physics Letters 393 (2004) 36–43 43
basis are determined as 3.5 and 4.1 kJ/mol, respectively,
indicating that a reliable estimate of quadruple contributions
may be obtained using rather small basis sets.
The FCI vertical electron affinity is obtained in the
aug 0 -cc-pVDZ basis as 0.12962 E h . Due to extensive
cancellations of errors, the FCI affinity is accurately
calculated at the CCSD and CCSDT levels with a contribution
from quadruple and higher excitations of
0.00014 E h . The CC hierarchy approaches the FCI affinity
from above, as the deviations for the anion are
slightly smaller than for the radical.
Acknowledgements
The work has been supported by the Danish Research
Council (Grant No. 9901973). The calculations
were carried out at the centre for supercomputing at
University of Aarhus (CSCAA). The support from the
Danish Centre for Supercomputing (DCSC) is gratefully
acknowledged.
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