Expand description
STO-3G minimal basis set with contracted Gaussian primitives.
Implements the Hehre-Stewart-Pople STO-3G basis (1969) where each Slater-type orbital is approximated by 3 Gaussian primitives:
χ_STO(r) ≈ Σ_{i=1}^{3} c_i · g(α_i, r)
where g(α, r) = N · r^l · exp(-α·r²) is a Cartesian Gaussian primitive.
§Supported Elements
H(1), He(2), Li(3), Be(4), B(5), C(6), N(7), O(8), F(9), Ne(10), Si(14), P(15), S(16), Cl(17), Br(35), I(53)
Structs§
- Basis
Function - A basis function: one component of a contracted shell.
- Basis
Set - Complete basis set for a molecular system.
- Contracted
Shell - A contracted Gaussian shell (a group of primitives sharing a center).
- Gaussian
Primitive - A single Gaussian primitive: g(r) = coeff · exp(-alpha · r²)
Functions§
- valence_
electrons - Number of valence electrons for common elements.