Hi All,
I am currently interested in calculating the dipole moment using CP2K.
1. What puzzles me most is the difference between total dipole and moments. For example, for small molecule such as a single H2O- anion in a 12 angstrom cubic box. I think the water dipole moment is supposed to be the same to the total dipole of the system. But the output of total dipole and moment from CP2K is not the same, how can this be explained?
2. What does the molecular dipole mean, or how it is calculated? I assume it is calculated by simply nuclear charge times atomic coordinate? Is this correct? Since clearly the check sum of molecular dipole doesn't match either total dipole or moment.
Any suggestions or comments are welcome. Thanks in advance.
With regards, Kai