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Compact contracted Gaussian‐type basis sets for halogen atoms. Basis‐set superposition effects on molecular properties
Author(s) -
Andzelm Jan,
Kłobukowski Mariusz,
RadzioAndzelm Elżbieta
Publication year - 1984
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.540050205
Subject(s) - counterpoise , basis set , gaussian , dipole , valence (chemistry) , sto ng basis sets , atomic physics , ab initio , basis (linear algebra) , molecular orbital , superposition principle , atomic orbital , quadrupole , cubic harmonic , chemistry , linear combination of atomic orbitals , molecular physics , computational chemistry , physics , molecule , quantum mechanics , density functional theory , mathematics , geometry , electron
Compact, contracted Gaussian basis sets for halogen atoms are generated and tested in ab initio molecular calculations. These basis sets have similar structure to that of Huzinaga and co‐workers' ( HTS ) sets; however, they give both better atomic total energies and better properties of atomic valence orbitals. These sets, after splitting of valence orbitals and augmenting with polarization functions, provide molecular results that agree well with those given by extended calculations. Basis set superposition error ( BSSE ) is calculated using the counterpoise method. BSSE has only slight influence on calculated equilibrium geometry, shape of potential curve, and electric properties (dipole and quadrupole moments) of molecules. However, atomization energies may be significantly changed by the BSSE .