Calculates the dipole moment of the density in the cell. In principle, this is only meaningful in the cases of molecules contained inside big cells. The following menu opens:
..............MENU for DIPOLE ........................
......... Change these parameters if necessary:.......
2. Charges of nucleii by species:
6 1
3. The center of your sphere:
A=> ( 0.000, 0.000, 0.000), fr=> ( 0.000, 0.000, 0.000)
4. The smallest radius (Angstroms): 5.00000
5. The largest radius (Angstroms): 10.00000
6. The number of points between these radii: 10
9. Calculate dipole moment; the file for plotting is out.dat_1
10. Preview the dependence of dipole moment versus Radius
11. Create a PostScript file out.dat_1.ps
---- G e n e r a l s e t t i n g s -----
0. Coordinates are specified in: <AtomNumber>
7. Algorithm for the charge integration is FIXED to: <nonconserv>
8. X,Y,Z integration grid inside the sphere: 30
1. Units: electrons*Angstrem
--- L e a v e t h e m e n u -------
12. Return to the previous menu
---> Choose the item and press ENTER:
The menu is in a way similar to that of the charge integration considered in Section 3.6.3.4. Firstly, charges on nuclei are given in 2. Then, a sphere is chosen which has the whole molecule inside it with the centre (option 3) somewhere nearby the molecule centre. Note that both the starting (option 4) and the ending (option 5) radii of the sphere must include the whole molecule. The dipole moment in units of option 1 is calculated in 9 and previewed in 10 as a function of the sphere radius. A reasonable estimate can be obtained from a plato region in the graph.
Note that the integration method is fixed to nonconservative here.