On the improvement of compact basis sets by approximated integral transforms

Abstract

Listen

Translate article

The even-tempered tendency of the exponents and the behavior of weight functions can be used to detect deficiencies in basis functions. These two criteria are based on a model called the Generator Coordinate Method (GCM). Further improvements of the basis sets are attributed to the inclusion of diffuse, polarization functions and the optimization of scaling parameters constrained to the preservation of the most diffuse exponents of geometric basis set. These criteria improve not only the electronic energies of molecules but other molecular properties as well.