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The basis set effect on the results of the minimization of the total energy bifunctional E [ρ A ,ρ B ]
Author(s) -
Dulak Marcin,
Wesolowski Tomasz A.
Publication year - 2004
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.20309
Subject(s) - basis set , sto ng basis sets , atomic orbital , gaussian , formalism (music) , energy minimization , chemistry , bifunctional , computational chemistry , molecular orbital , basis (linear algebra) , linear combination of atomic orbitals , intermolecular force , minification , atomic physics , quantum mechanics , statistical physics , molecule , density functional theory , mathematics , physics , geometry , mathematical optimization , art , musical , visual arts , electron , biochemistry , catalysis
The basis set effect on the results of the minimization of the total energy bifunctional E [ρ A , ρ B ] approximated at the local density approximation level is analyzed for several weak intermolecular complexes. The considered complexes formed by hydrocarbons at the equilibrium geometry were previously studied by means of the same formalism using large decontracted basis sets consisting of Gaussian‐type atomic orbitals limited to s‐, p‐, and d‐functions. In this work, we use our two new computer implementations of the formalism to analyze the basis set effects accompanying changing the basis sets from Gaussian‐type orbitals to Slater‐type orbitals and including f‐functions. We show that the interaction energies, their components, and the energies of the highest occupied molecular orbital converge within a range of 0.07 kcal/mol, 0.08 kcal/mol, and 0.06 eV, respectively. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005