Molecular fragments in density functional theory.
Gazquez JL, Cedillo A, Gómez B, Vela A.
Gazquez JL, et al. Among authors: cedillo a.
J Phys Chem A. 2006 Apr 6;110(13):4535-7. doi: 10.1021/jp056421q.
J Phys Chem A. 2006.
PMID: 16571060
The second-order density functional approach to the partitioning of the molecular density of Cedillo, Chattaraj, and Parr (Int. J. Quantum Chem. 2000, 77, 403-407) is used, together with a local assumption for the function that projects the total density into its co …
The second-order density functional approach to the partitioning of the molecular density of Cedillo, Chattaraj, and Parr (Int. J. Qu …