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The propagation of basis‐set error and geometry optimization in ab initio calculations. II. Correlation between the balance of Gaussian basis sets and calculated molecular properties
Author(s) -
Mezey Paul G.,
Hass Ernst C.
Publication year - 1983
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540040405
Subject(s) - basis (linear algebra) , basis set , gaussian , basis function , sto ng basis sets , mathematics , wave function , gaussian orbital , computational chemistry , ab initio , energy minimization , statistical physics , chemistry , geometry , mathematical analysis , physics , quantum mechanics , linear combination of atomic orbitals , density functional theory
Basis‐set balance parameters, defined in terms of various projections of an abstract force vector in the space spanned by the logarithms of orbital exponents, are evaluated for a sample of 100 Gaussian basis sets. These basis sets are taken from a random Gaussian distribution of bases, centered on the best energy, fully variational uniform quality (UQ) atomic orbital (AO) basis sets. With each basis geometry optimization has been carried out for model molecule dimethyl sulfoxide, the wavefunction of which molecule is exceptionally sensitive to basis‐set errors. Correlations between the balance of basis sets and calculated molecular properties are analyzed.