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Gaussian expansions from STO s by the distance between subspaces
Author(s) -
De La Vega J. M. Garcia,
Miguel B.
Publication year - 1993
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.560470106
Subject(s) - diatomic molecule , linear subspace , gaussian , atomic orbital , exponential function , polyatomic ion , chemistry , atomic physics , subspace topology , exponent , basis (linear algebra) , physics , computational chemistry , molecule , combinatorics , quantum mechanics , mathematics , mathematical analysis , geometry , electron , linguistics , philosophy
Expansions of STO orbitals with GTO s for the first‐row atoms have been obtained by the method of the distance between subspaces. The expansion coefficients and exponential parameters were simultaneously varied when the distance between subspaces, which are generated from STO and GTO functions, is minimized. The ζ; exponents (or scale factors) for the atomic orbitals that are optimized for these atoms are also shown to be almost independent of the number of Gaussian functions. Comparisons carried out with Stewart's least‐squares method produce equivalent results when exponents for 2 s and 2 p functions are different. Some examples and applications for several atomic properties of the first‐row atoms are included: energies and expectation values of r i and p i for the several expansions. These new minimal basis sets were tested for diatomic and polyatomic molecules containing these atoms. © 1993 John Wiley & Sons, Inc.