From NWChem
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| 11:20:37 AM PST - Wed, Nov 23rd 2011 |
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Explanation of terms in the orbital output
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The information you are considering is very common and used in almost all quantum chemistry calculations. You are looking at the molecular orbitals which for the modules you are using are expressed in terms of Gaussian basis functions. The terms you asked about are:
- vector - A single molecular orbital expressed as a linear combination of Gaussian atomic orbitals (LCAO), also referred to as basis functions
- Bfn - Refers to the contribution of a particular basis function to a given vector. The number under Bfn is the position of the basis function in the overall basis set, the coefficient is the weight of that basis function, next is the number of the atom in your geometry followed by its chemical symbol and the angular momentum of the basis function.
- Occ - The occupation number of the particular molecular orbital.
- E - The orbital energy, i.e. the eigenvalue of the Fock or Kohn-Sham matrix corresponding to the particular molecular orbital.
- r^2 - A measure for how diffuse a molecular orbital is.
I hope this information proves useful.
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