Calculates the second multipole moment of the density. This is also meant for molecules inside a big cell. The first menu looks like this:
..............MENU for QUADRUPOLE ....................
......... Change these parameters if necessary:.......
1. Charges of nucleii by species:
6 1
2. The center of your sphere:
A=> ( 0.000, 0.000, 0.000), fr=> ( 0.000, 0.000, 0.000)
3. The sphere radius (Angstroms): 5.00000
6. Calculate quadrupole tensor.
---- G e n e r a l s e t t i n g s -----
0. Coordinates are specified in: <Angstroms>
4. Algorithm for charge integration is FIXED to: <nonconserv>
5. X,Y,Z integration grid inside the sphere: 40
--- L e a v e t h e m e n u -------
8. Return to the previous menu
---> Choose the item and press ENTER:
As in the dipole menu (Section 3.6.3.6), the nuclei charges and the sphere centre are specified. Only one radius is chosen, this can be selected e.g. from the dipole calculation. Once the calculation is done (option 6), it is possible to obtain principal axes of the tensor in a new option 7 as shown below:
..............MENU for QUADRUPOLE ....................
......... Change these parameters if necessary:.......
1. Charges of nucleii by species:
6 1
2. The center of your sphere:
A=> ( 0.000, 0.000, 0.000), fr=> ( 0.000, 0.000, 0.000)
3. The sphere radius (Angstroms): 5.00000
6. Calculate quadrupole tensor. <= DONE!
Quadrupole tensor is [in Electron*Angstrem2]:
14.55748 0.00000 3.52430
0.00000 -31.66499 0.00000
3.52430 0.00000 17.10751
7. Calculate principal axes of the quadrupole tensor
Eigenvalues: -31.66499 12.08465 19.58034
Eigenvectors: 0.00000 0.81860 0.57437
1.00000 0.00000 0.00000
0.00000 -0.57437 0.81860
---- G e n e r a l s e t t i n g s -----
0. Coordinates are specified in: <Angstroms>
4. Algorithm for charge integration is FIXED to: <nonconserv>
5. X,Y,Z integration grid inside the sphere: 40
--- L e a v e t h e m e n u -------
8. Return to the previous menu
---> Choose the item and press ENTER: