ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540050205
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