Multiwfn forum

julieborah66

Member

Registered: 2018-09-17

Posts: 32

Calculate the dipole moment using different partial charges

Dear Sir,

Is there a provision in Multiwfn to calculate the dipole moment using partial charge( user specified) in Multiwfn?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Calculate the dipole moment using different partial charges

There is a private format .chg in Multiwfn, see Section 2.5 of Multiwfn manual for detail. For example

O 0.000000 0.000000 0.119308 0.301956
H 0.000000 0.758953 0.477232 0.150977
H 0.000000 0.758953 0.477232 0.150977

The 2,3,4 columns are XYZ coordinate in Angstrom, the final column is atomic charge.

If you use this kind of file as input file of Multiwfn, then Multiwfn will directly print dipole moment during loading, for example:

Totally      22 atoms
Sum of all atomic charges:   -0.000061
Component of electric dipole moment:
X=    0.411670 a.u.  (    1.046361 Debye )
Y=    0.235723 a.u.  (    0.599147 Debye )
Z=    0.221948 a.u.  (    0.564136 Debye )
Total electric dipole moment:    0.523735 a.u.  (    1.331202 Debye )