| 2:35:14 PM PDT - Wed, Aug 24th 2016 |
|
Quote:Edoapra Aug 24th 8:46 pmDenis, I am guessing what you are looking for are the eigenvalues, eigenvectors and occupation numbers, right?
I am new to LCAO, i normally do DFT ground state calculation using other approaches.
My understanding is the following: In LCAO one essentially search for unknown wavefunctions as a linear combination of atomic orbitals (thus the name), i.e.
\Psi_j = \sum_i C_{ij} N_i (r_i),
where C_{ij} are expansion coefficients and {N_i} is the basis (atomic orbitals). So what I am interested in are those coefficients C_{ij} with their correspondence to the actual basis used (like 3-21G).
Plus occupation numbers.
|