So, each subshell of some atom is described by one or combination of few BF's. But I can't find correlation between representation of subshells in eigenvectors block and, say, basis set or something else.

How it looks:

eigenvectors block (tiny part of it), actual DFT calculation of BF2H:

                           1           2           3    ---> MO number
   atom   shell type -24.7137    -24.7137     -6.8636   ---> MO energy (a.u.)
BFs | atom num |          B2          A1          A1    ---> orbital symmetry
1   B    1     S           0      1e-006    0.496374    --->
2   B    1     S           0   -1.6e-005    0.572289    --->
3   B    1     S           0   -4.3e-005    0.097616    --->    eigen
4   B    1     S           0   -0.003145   -0.089222    --->   vectors
5   B    1     S           0    4.6e-005    0.003663    --->
6   B    1     X           0           0           0    --->

At MO 3 we can see 1s subshell of B distributed mostly on BF 1 and 2. But for another atom, shell (2s, 3s, 4s etc.), subshell type (px, py, pz, dxy etc.) the distribution is very different. I can understand there what is, but I nedd to look by my own eyes on the numbers, but for systems with 30-50 and more atoms it's totally unacceptable.

That's why I use the power of C++ to parse megabytes of eigenvectors (I'm very new to programming (5 or 6 days) and I write very silly code, but... ).

So, I'll be happy if somebody help to understand on that numbers in the output to "look" to correctly associate basis funtions with shell number (1, 2, 3...).


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