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On the use of Gaussian shell type basis orbitals for single‐center expansions. I. Evaluation of integrals
Author(s) -
Poshusta R. D.,
Agrawal V. P.,
Moseley W. D.
Publication year - 1975
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560090406
Subject(s) - atomic orbital , basis set , gaussian , hamiltonian (control theory) , basis (linear algebra) , physics , center (category theory) , computation , slater type orbital , atomic physics , molecular orbital , quantum mechanics , electron , molecular orbital theory , chemistry , mathematics , geometry , molecule , crystallography , mathematical optimization , algorithm
Formulas are derived for all Hamiltonian integrals required for molecular computations using a novel basis for single‐center expansions. The basis orbitals depend exponentially upon α( r − ρ) 2 where r and ρ are the distance from center to electron and to a variationally scaled spherical shell, respectively. Comparisons are made between these so‐called Gaussian shell orbitals ( GSO ) and the conventional GTO and STO bases for single‐center calculations. A preliminary comparison on H 2 +using a single GSO , a non‐integer STO , and a GTO gives the optimized energies: −0.51089 a.u., −0.50504 a.u., and −0.50422 a.u., respectively.