Density functional implementation of a Gaussian-weighted operator for spin densities
by Wang, Bing; Baker, Jon; Pulay, Peter
We have implemented a new Gaussian-weighted operator, developed by Rassolov and Chipman, J. Chem. Phys., 1996, 105, 1470, for the calculation of spin densities, in density functional theory (DFT). Applications to the first row atoms B-F and some diatomic and polyatomic molecules are presented. The fairly good agreement with experimental values suggests that the combination of the new operator and DFT provides a useful tool to calculate this challenging property.
- Physical Chemistry Chemical Physics
- Start Page
- 1463-9084; 1463-9076