Chemical Physics Letters, Vol.397, No.4-6, 462-468, 2004
Applications of the Liu-Parr-Nagy identity to the spin density calculations
The Liu-Parr-Nagy identity was applied to the DFT calculations of the spin densities for the NH radical with several exchange-correlation functional sets. The LPN spin density analyses give the important information to understand the differences of spin density values among the exchange-correlation functionals. (C) 2004 Elsevier B.V. All rights reserved.