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Chemistry 460 Spring 2013 Dr. Jean M. Standard April 25, 2013 Basis Set Notation Using the LCAO-MO approximation, molecular orbitals can be represented as linear combinations of atomic orbitals, K i = µ =1 c µi f µ . 1) In this equation, the functions i are molecular orbitals, f µ are atomic orbitals, c µi are numerical coefficients, and K is the total number of atomic orbital functions (or basis functions). ... The orbital exponent controls the size of the basis function. ...

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