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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2016-02-16 16:57:19
- abid
- Member
- Registered: 2015-11-12
- Posts: 41
how to find the gas phase dipole moment of molecule using molcas
hi
I want to find the dipole moment of a molecule, what is the most appropriate way to do this
Thanks
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#2 2016-02-17 09:20:16
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,012
Re: how to find the gas phase dipole moment of molecule using molcas
Running a calculation with almost every method will give you a dipole moment in the output:
++ Molecular properties:
---------------------
Charge (e):
= 0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 0.9385 Y= 0.0047 Z= 0.8834 Total= 1.2889In this case: 1.2889 D.
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