Bond functions in SCF calculations on molecules containing second-row atoms
- 1 December 1976
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 32 (6) , 1687-1694
- https://doi.org/10.1080/00268977600103001
Abstract
Basis set expansion in molecules containing second-row atoms by inclusion of s and p-type gaussian functions centred on the bond axes is shown to be efficient and is compared with the addition of d-orbitals to the basis set, in the test molecule SO2. Calculations on SO2 and other molecules at MBS and double-zeta level have been carried out with wave-function polarization introduced by bond functions at various locations in the molecule. Some simple rules for basis set enhancement by this method are presented.Keywords
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