partial charge

Message

rudra-b · #1 Post by **rudra-b** » Mon Oct 13, 2008 4:25 am

how can i calculate partial charge of a molecule with no symmetry?

#2 Post by **admin** » Mon Oct 13, 2008 11:44 am

it does not make a difference whether the molecule has symmetry.
the l-like components are written from l,-m to l,+m.

rudra-b · #3 Post by **rudra-b** » Tue Oct 21, 2008 5:08 pm

sorry...i was not clear enough with my question!! So let me rephrase it:
How can i calculate partial charge of each atom of a molecule?

#4 Post by **admin** » Wed Oct 22, 2008 8:23 am

if the sphere radii of neighboring atoms (RWIGS) do not overlap, please set LORBIT=11 (RWIGS is given in the POTCAR file and written in OUTCAR)
If these spheres would overlap, please choose appropriate radii (according to the bond-lengths) , and give them explicitely (for each atom type) in INCAR. You also have to set LORBIT=1 in this case (otherwise your input for RWIGS is ignored).
Then sum up the local l,m components (written in OUTCAR)
Please however mind, that VASP is not based on local orbitals, hence the partial charges are obtained form integrating the charge densities inside the spheres defined by RWIGS. Charge outside these spheres (in the "interstitial") is not accounted for.