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Variable retention of diatomic differential

Our VRDDO approximation (variable retention of diatomic differential overlap) was inspired in part by a suggestion from solid state physics by Wilhite and Euwema (1+5) The approximation consists of neglecting all one-electron integrals (both energy and overlap) and two-electron integrals that involve basis function pairs . (1)<(). (1) whose pseudo-overlap ... [Pg.410]

The variable retention of diatomic differential overlap (VRDDO) method of Kaufman and collaborators also uses semiorthogonalization. In addition, VRDDO uses a model potential to eliminate consideration of the inner-shell electrons. Both Kashiwaga s method and the VRDDO method approximate ab initio calculations, and neither introduces empirically based parameters. [Pg.324]

See other pages where Variable retention of diatomic differential is mentioned: [Pg.424]    [Pg.424]   


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Variable retention of diatomic differential overlap

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