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Basis set QM

  1. Jan 14, 2015 #1
    Hello !

    When we say that we use a 6-31G for a molecule (ex: N2), it is this number of gaussian (6+3+1) for both of the atoms or for each atom ?
    Thank you
     
  2. jcsd
  3. Jan 14, 2015 #2

    DrDu

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    For each atom, obviously, as the gaussians are used to approximate the atomic orbitals of each atom.
     
  4. Jan 14, 2015 #3
    And how can we explain to use a 6-31G basis set to study a molecule like H2 ? 6 gaussian for the 1s and what about the splitting in 3+1 ?
    Thank you again
     
  5. Jan 14, 2015 #4

    DrDu

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