Assessing the Reliability of the Electron Density in Density Functional Methods by the Accuracy of the Computed Dipole Moments

Delano P. Chong

Chinese Journal of Physics

30卷1期（1992 / 02 / 01）

115 - 128

英文

The dipole moments of 22 small molecules have been computed, some at the average structures and some at several geometries, in order to assess the reliability of the electron density in density functional methods. The deMon density functional program provides dipole moments for molecules near equilibrium with an average absolute deviation 0.1 debye. This agreement indicates that the overall electron distribution from density functional methods is quite reliable.