Gaussian

Overview

Low-level Gaussian shell and primitive types are exposed under libintx.data. These objects are intended for development or for manually constructing basis sets without relying on PySCF conversion helpers.

Key points:

  • Gaussian(l, ex, cc, pure=True) - constructor with angular momentum l, exponent list ex and contraction coefficients cc.

  • Properties: K (contraction degree), L (angular momentum), pure, ncart, nspher, nao, normalization_factor.

  • Methods: normalized(racah=True) - return normalized shell.

Primitive:

  • Primitive is a POD class with attributes a (exponent) and c (coefficient).

Example

g = libintx.data.Gaussian(l=0, ex=[1.0, 0.5], cc=[0.6, 0.4], pure=True)
atom = libintx.data.Atom([0.0, 0.0, 0.0])
basis = libintx.Basis([g], [[0.0,0.0,0.0]]).normalize()