Croatica Chemica Acta, Vol. 48 No. 3, 1976.
Original scientific paper
On the Pairwise Nonorthogonality Problem in Quantum Chemistry
T. Živković
; Theoretical Chemistry Group, Institute »Ruder Boskovic«, 41001 Zagreb, Croatia, Yugoslavia
Z. B. Maksić
; Theoretical Chemistry Group, Institute »Ruder Boskovic«, 41001 Zagreb, Croatia, Yugoslavia
Abstract
It is shown that, starting from a set of local hybrid orbitals
if>; (i = 1, . .. n) one can construct pairwise nonorthogonal set of
functions Xi (i = 1, ... n) with the following feature calculated by employing maximum overlap criterion or by max,imizim.
g the average distance between the centroids of charge of the
electronic pairs. The use of the pairwise nonorthogonal functions
is advantageous in semiempirical methods since it minimizes the
error introduced by the neglect of the many-center electron
repulsion integrals.
Keywords
Hrčak ID:
196460
URI
Publication date:
23.9.1976.
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