gaint.mcmurchie_davidson.overlap module

class gaint.mcmurchie_davidson.overlap.Overlap

Bases: object

The McMurchie Davidson scheme for overlap integral over primitive Gaussian orbitals.

E1d

One dimensional expansion coefficient function.

Type:

function

S1d(r, pga, pgb)

Evaluates one dimensional overlap integral over two primitive gaussian orbitals.

Parameters:

• r (int) – Cartesian index 0, 1, 2.

• pga (PrimitiveGaussian) – The first primitive gaussian orbital.

• pgb (PrimitiveGaussian) – The second primitive gaussian orbital.