Molecular Basis Sets of Gaussian-type Functions

2 Molecular Basis Sets of Gaussian-type Functions 

A primitive Gaussian-type function can be written in a local Cartesian coordinate system in the form 

Cartesian component has the form (introdncing an origin snch that the Gaussian is located at position A), 

It is clear that the behavior of a Gaussian is qualitatively wrong both at the nuclei and in the long-distance limit for a Hamiltonian with point-charge nuclei and Coulomb interaction. From this point of view STFs would be preferable. 

In so-called Pople basis sets, the basis functions are made to look more like Slater-type functions by representing each STF as a linear combination of Gaussian 

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For molecular basis sets of Gaussian-type functions (GTF) general acronyms and notations are used that are well known in molecular quantum chemistry. 

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