Atomic Orbital Basis Sets for Molecular Interactions
Abstract
In preparation for computational work with molecular orbitals written as linear combinations of atomic orbitals, for first and second row atoms, we have developed a general procedure to parametrize linear combinations of Gaussian orbitals. We used a Gaussian and a Gauss-Legendre quadrature, to express hydrogenic orbitals (with the correct long-range dependence for collisions) as contracted Gaussians, for a general case with varying effective charges.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 16, 1994
- Accession Number
- ADA279609
Entities
People
- David A. Micha
- Herbert F. Da Costa
Organizations
- University of Florida