Multiwfn forum

bidhanchgarain

Member

Registered: 2022-05-31

Posts: 1

Plot transition dipole moment vector contributed by molecular fragmen

Hi,
I was following the above tutorial. But in my case, there are two molecules. In the last fragment case their labels are not in serial
e.g. dip "serial 1 to 11"

How to write labels in that case?

Thank you,
Bidhan

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Plot transition dipole moment vector contributed by molecular fragmen

I don't fully understand your question.
It doesn't matter if the serial of the atoms of your interest is not contiguous. For example, dip "serial 1 5 to 8 11 to 14 18" will plot the dipole moment for the fragment consisting of atoms 1,5,6,7,8,11,12,13,14,18.