order on oprbitals in the density matrix |
- Date: 2025/02/18 03:51
- Name: Lokamani
- Dear Prof. Ozaki,
could you let me know the order of the l-channels of the orbitals in the density matrix
e.g. O-s1p1d1f1
For s and p orbitals it is clear like s, px, py, pz
Could you let me know the order of the l-channels of d and f?
Another question about the density matrix. If I calculate e.g. 2 hydrogen atoms H1 and H2 with minimal basis set s1 in cluster mode, I get one entry for H1s-H1s, H1s-H2s and H2s-H2s, which i understand. If I calculate the same example in a large box in DC mode I get 40 similar entries e.g. H1s-H1s. Could you explain me these entries.
Thank you for your help.
Best
Lokamani
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Re: order on oprbitals in the density matrix