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Core and valence orbital information

Set the next line to zero, unless you want to chose your own, special radial grid, or input the atomic number by hand. Then follows a line with the number of core orbitals, and the number of valence orbitals (i.e. the number of lines that will follow), and then a list of occupation numbers. Example:

    1    2
    2    0      1.00      1.00
    2    1      2.00      2.00
This is the input for oxygen. We have 1 core orbital (we count only the l quantum number), and two valence orbitals, the occupation numbers of which are given by the succeeding lines. The first number in each line is the principal quantum number (n), the second one the l quantum number, then the occupation number (or numbers for a spin polarized calculation, as in the above example).



Bernd Pfrommer
Thu Oct 10 18:58:29 PDT 1996