What is the best Gaussian basis set which (almost ) exactly fits well with slater type orbitals. I want to know at least for hydrogen molecule. I mean , I want to represent 1s,2s and all the 2p slater orbitals in terms of gaussian and almost perfectly.Please suggest some reference to understand the basis sets.
Actually, Pople‘s STO-nG basis sets are a fit of Gaussian type orbitals to slater orbitals. I don’t know if they are useful to you, but the could at least be a starting point if you wanted to add more fitting functions to suit you purpose.
Check out Hehre, W. J.; R. F. Stewart; J. A. Pople (1969). "Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals". Journal of Chemical Physics. 51 (6)
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