Basis Set (chemistry)
A basis set in theoretical and computational chemistry is a set of functions (called basis functions) which are combined in linear combinations (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.
Read more about Basis Set (chemistry): Introduction, Minimal Basis Sets, Split-valence Basis Sets, Plane-wave Basis Sets, Real-space Basis Sets
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