Spin Contamination in Spin-Unrestricted INDO Molecular-Orbital Wavefunctions
- 15 June 1968
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 48 (12), 5532-5535
- https://doi.org/10.1063/1.1668252
Abstract
The effect of contaminating spin components in spin‐unrestricted valence‐electron molecular‐orbital wavefunctions calculated at the INDO level of approximation is considered with reference to the calculation of unpaired spin populations and isotropic hyperfine coupling constants in organic molecules.Keywords
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