Gaussian primitive functions, even-tempered systematic sequences

Systematic sequences of even-tempered Gaussian primitive functions... 

Systematic sequences of even-tempered basis sets of Gaussian primitive functions in calculations using continuum models... 

Bohr using a systematic sequence of even-tempered Gaussian primitive functions in the gas phase and in three... 

The convergence behaviour observed in the present study for continuum models of solvated species using systematic sequences of even-tempered basis sets of Gaussian primitive functions of s- and p- symmetry mirrors that observed for the gas phase molecular species. Gas phase matrix Hartree-Fock calculations for the isoelectronic molecules studied in the present work which approach a suh-pHartreelevel of accuracy for the total energy have been reported elsewhere[18]-[25]. The present work demonstrates that this approach can be applied to molecules in solution by making use of continuum models. The basis set truncation error would then be 3 orders of magnitude smaller than the AE values. 

S. Wilson, Theor. Chim. Acta, 58, 31 (1980). Universal Systematic Sequences of Even-Tempered Gaussian Primitive Functions in Electronic Correlation Studies. 

Using the F ion as a prototype, the convergence of the many-body perturbation theory second-order energy component for negative ions is studied when a systematic procedure for the construction of even-tempered btisis sets of primitive Gaussian type functions is employed. Calculations are reported for sequences of even-tempered basis sets originally developed for neutral atoms and for basis sets containing supplementary diffuse functions. 

In Section 2 below, we give an outline of each of the continuum models used. The development of systematic sequences of primitive, even-temp>ered Gaussian functions is briefly described in section 3. In Sections 4 the results obtained in the present work are given beginning with a preliminary study using some standard basis sets and then employing sequences of even-tempered basis sets of primitive Gaussian functions. In section 5, the results are discussed and then, in section 6, the conclusions are presented. 

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