Author： Wahlgren Ulf
Publisher： Taylor & Francis Ltd
ISSN： 1362-3028
Source： Molecular Physics, Vol.33, Iss.4, 1977-04, pp. : 1109-1117
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Abstract
Calculations, using the Improved Virtual Orbital technique and equivalent cores concepts, of the shake-up spectrum of H 2 O are reported, and the results are compared with previous ΔSCF-type calculations. Both fluorine and oxygen optimized basis sets have been used. The methods appear to give satisfactory results, although the calculated intensities are rather uncertain. A CI calculation, in which all the shake-up states are allowed to interact, indicates fairly substantial interaction between states in some cases.
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