Basis set QM

  • Thread starter hiltac
  • Start date
  • #1
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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
 

Answers and Replies

  • #2
DrDu
Science Advisor
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For each atom, obviously, as the gaussians are used to approximate the atomic orbitals of each atom.
 
  • #3
24
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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
 
  • #4
DrDu
Science Advisor
6,242
891

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