Basis set effects in Hartree–Fock studies on aromatic molecules: Hartree–Fock calculations of properties in benzene and hexafluorobenzene
- 1 September 1983
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 79 (5) , 2284-2294
- https://doi.org/10.1063/1.446079
Abstract
A number of selected properties have been evaluated for the benzene and hexafluorbenzene molecules, using more than 20 different Gaussian basis sets. The effects of polarization functions have been studied and scaling of the orbital exponents in energy‐optimized basis sets is commented on. The effects of extending the primitive basis sets are also discussed and the particular problems associated with LCAO studies on polar molecules are investigated.Keywords
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