Requirements:
- start with molecular coordinates
- calculate quantum mechanical wavefunction
- Input molecular coordinates from file
- Gather basis set from file and place on atoms
- Calculate overlap (S), kinetic energy (T), nuclear-electron attraction (V) integrals
- Calculate initial guess by diagonalizing H = T + V
- Do SCF iterations: integral direct TEIs, solve HF equations...
- ...
- Profit!
- Find crate containing gamma function:
rgsl? - Find crate containing n-dimensional array crate w/ eigendecomposition (
nalgebra,ndarray) - What format should input files be in (Conf, TOML, JSON? not YAML)
- Read in JSON-formatted basis set definitions from EMSL
-
How to store basis sets? Can we wrap https://github.com/MolSSI-BSE/basis_set_exchange (Python)?Yes