Basis Sets Used in Molecular Orbital Calculations
1Basis Sets Used in Molecular Orbital Calculations 1. Introduction Each molecular orbital (one electron function) ψi is expressed as a linear combination of n basis functions Φμ. By convention, molecular orbitals are abbreviated by the greek letter ψ (psi), while the basis functions are symbolized by the greek letter
Φ (phi). ψi = Σnμ=1cμi Φμ(2)
The coefficients cμiare called molecular orbital expansion coefficients or simply MO coefficients. Usually these basis functions are located at the center of atoms and are therefore often called atomic basis functions. This is, however, not strictly true and in order to avoid confusion, we will in the following use the term basis function.
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