Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca

Blaudeau, Jean-Philippe; McGrath, Mark P.
October 1997
Journal of Chemical Physics;10/1/1997, Vol. 107 Issue 13, p5016
Academic Journal
Describes the extension of Gaussian-2 (G2) theory to the third-row nontransition elements calcium and potassium. Development of additional basis sets; Incorporation of spin-orbit effects; Geometries obtained with the basis sets; Assessment of thermochemical predictions; Ionization energies in good agreement with experimental values.


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