huckel_lut Module

@brief Information on orbital energies and their sources.

@details ORBITAL ENERGIES FOR H-XE ARE TAKEN FROM: E. Clementi, C. Roetti - AT. NUC. DATA TABLES, VOL 14. Transition metal energies are from S1 DN configurations, except for Sc, Ti, Zn, and Y, Zr, Cd.

ORBITAL ENERGIES FOR CS-RN ARE TAKEN FROM:
J. B. Mann - Los Alamos Reports Numbers LA-3690 and LA-3691.
Note that Mann's energies are in Rydberg units!

@assumptions: - H, He have valence S. - Alkalis have valence S. - Right main group elements have valence S and P. - Transition metals have valence D and S. - Lanthanides have valence F and S.

@order: The order of the energies is as follows: - For H-BA: 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 5S, 5P, 5D, 6S, 6P (Using 0.0 for the highest D and P for alkalis) - For LA-YB: 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 5S, 5P, 4F, 6S - For LU-RN: 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 4F, 5S, 5P, 5D, 6S, 6P - For FR-RA: 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 4F, 5S, 5P, 5D, 6S, 6P, 7S - For AC-TH: 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 4F, 5S, 5P, 5D, 6S, 6P, 6D, 7S - For PA-LR: 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 4F, 5S, 5P, 5D, 6S, 6P, 5F, 6D, 7S

Note: Data for row 7 elements will require further consideration.

@brief Order of MINI basis set for different element types.

@details The MINI basis set must be in the following order for different element types:

@order: - For H-LA (atype 1): 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 5S, 5P, 5D, 6S, 6P - For CE-YB (atype 2): 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 5S, 5P, 4F, 5D, 6S - For LU-RN (atype 3): 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 4F, 5S, 5P, 5D, 6S, 6P - For FR-RA (atype 4): ... 4F, 5S, 5P, 5D, 6S, 6P, 7S - For AC-TH (atype 5): ... 4F, 5S, 5P, 5D, 6S, 6P, 6D, 7S - For PA-LR (atype 6): ... 4F, 5S, 5P, 5D, 6S, 6P, 5F, 6D, 7S