K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon, Chem. Phys. Letters 157 (1989) 479. Home/Search Document Not in Database Summary Related Articles |
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Systematic Comparison of the Benzynes, Pyridynes, and.. - Debbert, Cramer (1999) (Correct)
.... caution must be applied in interpreting the CASPT2 results since this level of theory is known to suffer from a systematic error proportional to the number of unpaired electrons [71] Coupled cluster calculations for single configuration reference wave functions expanded in Hartree Fock (CCSD(T) [73,74]) or Brueckner (BD(T) 75] orbitals were also carried out including all single and double excitations and a perturbative estimate for triple excitations. Brueckner orbitals eliminate contributions from single excitations in the coupled cluster ansatz, and this alleviates instabilities [76] 5 ....
K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon, Chem. Phys. Letters 157 (1989) 479.
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