Computational Chemistry

(Steven Felgate) #1

  1. Why is size-consistency in an ab initio method considered more important than
    variational behavior (MP2 is size-consistent but not variational)?

  2. A common alternative to writing a Hartree–Fock wavefunction as an explicit
    Slater determinant is to express it using apermutation operatorP^which
    permutes (switches) electrons around in MOs. Examine the Slater determinant
    for a two-electron closed-shell molecule, then try to rewrite the wavefunction
    usingP^.


390 5 Ab initio Calculations

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