SIMPLIFIED INTRODUCTION TO AB INITIO BASIS SETS. TERMS AND NOTATION

 Jan K. Labanowski, 

Ohio Supercomputer Center,
1224 Kinnear Rd., Columbus, OH 43212-1163,
 

E-mail: jkl@ccl.net, JKL@OHSTPY.BITNET

 

 

INTRODUCTION

Some straightforward reviews on basis sets are available: (Ahlrich & Taylor, 1981), (Andzelm et al., 1984), (Dunning & Hay, 1977), (Feller & Davidson, 1986), (Feller & Davidson, 1990), (Poirier et al., 1985).

Historically, the quantum calculations for molecules were performed as LCAO MO, i.e. Linear Combination of Atomic Orbitals - Molecular Orbitals. This means that molecular orbitals are formed as a linear combination of atomic orbitals:

where is the i-th molecular orbital, are the coefficients of linear combination, is the -th atomic orbital, and n is the number of atomic orbitals.

 

http://www.ccl.net/cca/documents/basis-sets/basis.html