pyscfad.gto.mole_lite

Lightweight mole module.

Classes

MoleLite([symbols, coords, basis, numbers, ...])

Molecular information (lightweight version).

Functions

gaussian_int(n, alpha)	Gaussian integral.
gto_norm(l, expnt)	Normalized factor for GTO radial part \(g=r^l e^{-\alpha r^2}\)
make_atm_env(coords, symbols[, ptr, ...])
make_bas_env(basis_add[, atom_id, ptr])
make_env(mol)	Make _atm, _bas, and _env for interfacing with libcint.