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.

Journal
Physical Chemistry Chemical Physics
Volume
2
Issue
10
Year
2000
Start Page
2131
ISBN/ISSN
1463-9084; 1463-9076
DOI
10.1039/b000026o