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Basis set (chemistry)
A
basis set
in
theoretical
and
computational chemistry
is a set of
functions
(called basis functions) which are combined in
linear combination
s (generally as part of a
quantum chemical calculation
) to create
molecular orbitals
. For convenience these functions are typically
atomic orbitals
centered on atoms, but can theoretically be any function;
plane waves
are frequently used in materials calculations.
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