Several classes of functions related to the Gaussian have been used with success as basis sets for the representation of atomic and molecular orbitals. We have compared the representation of a hydrogen 1s orbital by a sum of Gaussian lobe functions with its expansion in eigenfunctions of the three‐dimensional isotropic harmonic oscillator. The lobe functions are shown to achieve better expectation values of the energy, with fewer terms. The lobe functions have the further computational advantage of not containing high powers of the radius. It is concluded that the lobe functions are a superior basis set for use in calculations of the electronic structure of atoms and molecules.
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry