ON CALCULATIONS OF THE DIPOLE MOMENT FROM THE ELECTRON DENSITY DATA
Abstract
In the paper we discuss how to calculate the dipole moment using the electron density data. A few numerical methods are compared. We have found that usually the interpolation of electron density gives the most accurate results.
Keywords:
electron density, dipole moment, gridsDetails
- Issue
- Vol. 6 No. 4 (2002)
- Section
- Research article
- Published
- 2002-12-29
- Licencja:
-
This work is licensed under a Creative Commons Attribution 4.0 International License.
