Distributed basis sets of s-type Gaussian functions in molecular electronic structure calculations. The Gaussian cell model revisted

Abstract

In 1974. Murrell and his coworkers introduced the Gaussian cell model for molecular orbitals in which s-type Gaussian basis functions, with common exponent, are arranged on a cubic lattice of spacing λ. They concluded that their basis sets were "insufficiently flexible to give good results". Advances in computers have now rendered calculations using "much larger" basis sets tractable and it is, therefore, appropriate to re-examine the Gaussian cell model. Calculations for H2 and H2--like systems are reported. A refinement of the model is suggested and examined. © 1995 Elsevier Science B.V. All rights reserved.