Valency electron molecular orbital calculations
- 1 January 1971
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 20 (4) , 605-610
- https://doi.org/10.1080/00268977100100581
Abstract
The self-consistent perturbation method used previously with the CNDO/2 approximations is generalized to obtain diamagnetic susceptibilities and nuclear shielding constants, as well as polarizabilities, for N2, BF, CO and F2 both with a minimal basis set and with a slightly extended set containing an extra 2p orbital. The importance of origin-dependent terms is pointed out. For quantities that depend on the first-order perturbed molecular orbitals, inclusion of the extra 2p orbitals produces results in better agreement with experiment.Keywords
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