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Extra resources for Advances in Chemical Physics, Vol. 48
Yeager and Freed" investigated the use of shifted denominators in N, excitation energy calculations, finding that the shifted results differ substantially from the unshifted results for this system. Simons and c o - w o r k e r ~obtained ~~~~ accurate results for IPS and EAs with shifted denominators. E we compare ionization potentials calculated using both these methods. ) need be evaluated is limited. This restriction, in turn, limits the order to which the various correlation coefficients in (34) are needed.
69 ~ ~The ’ results emphasize the need for some selection technique, such as the perturbation theory approach employed here, in the choice of the primary operator space. 79 eV. The most important of these extra operators involves removal of a 1rgelectron and de-excitation of a second l r g electron to the l r u level. The importance of this operator, which acts only on the correlation part of 10 > , is not obvious by pure chemical intuition. Cederbaum and his c o - ~ o r k e r have s ~ ~ also calculated the N, shake-up spectrum using the diagrammatic Green’s function approach.
S i m o n ~ ~has ~"~ reported IPS of many small diatomic molecules using this approach which, apart from a few notable exceptions, are highly accurate. Both Simonss6 and Yeager& employ the 3-block basis operators as the secondary operator space, retaining only portions of the diagonal matrix elements thereof. 5)]. A. C presents evidence that suggests that the foregoing choice of the P-space can lead to severe difficulties. The problems arising when this simple choice is employed are overcome by enlarging the P-space to include some operators from the 3-block.