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#1 2022-05-31 04:58:43

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

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#2 2022-05-31 05:04:10

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,611
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.

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