Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
A series of basis sets and configuration interaction (CI) wave functions, both of which were constructed so as to systematically approach to the complete set limit and the full CI limit, were used for the ground state of Ne. These calculations yielded an estimated correlation energy of -0.3891 au, which is 99.6% of a recent theoretical estimate of -0.3905 au. The CI value, -0.3821 au, was obtained by SDCI calculation with seven reference configurations by using Slater-type orbitals (STOs) from s to h functions. © 1994 John Wiley & Sons, Inc.
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