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I am trying to write a python code that checks the dipole moment and the polarisability of a certain molecule in order to determine if it will be Raman-active or IR-active.

Raman-active molecules are those with a change in the polarisability (so net dipole moment is zero) and IR-active are those with a change in the dipole moment (so net dipole moment is different from zero).

I was trying to use PySCF as it has an attribute for the dipole moment. However, I don't exactly understand the output that PySCF provides. Checking the dipole moment for $\ce{H2O}$ and $\ce{CO2}$ give me the same results.

The idea is that I should get a number (net dipole moment) and I would have to check if it is zero or not. Does someone know how I can do it?

This is the code I have tried:

from pyscf import gto, scf

# Define the H2O molecule
mol = gto.M(atom='O 0 0 0; H 0 1 0; H 0 0 1', basis='sto-3g')

# Perform a RHF calculation for the ground state
mf = scf.RHF(mol)
mf.kernel()

# Extract the dipole moment for the ground state
ground_state_dipole = mf.dip_moment()

# Perform a RHF calculation for the perturbed state
mf = scf.RHF(mol)
mf.charge = -1
mf.kernel()

# Extract the dipole moment for the perturbed state
perturbed_state_dipole = mf.dip_moment()

# Calculate the change in dipole moment
dipole_diff = perturbed_state_dipole - ground_state_dipole
print("Change in dipole moment of H2O:", dipole_diff)
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  • $\begingroup$ Does someone know how to do what? Get a number, check if it is zero? Check for a tolerance or something else? $\endgroup$
    – itprorh66
    Jan 17, 2023 at 20:33
  • 1
    $\begingroup$ Please clarify your specific problem or provide additional details to highlight exactly what you need. As it's currently written, it's hard to tell exactly what you're asking. $\endgroup$
    – Community
    Jan 18, 2023 at 9:38
  • $\begingroup$ @Tyberius based on your last edit, you might be interested in sharing your opinion in this discussion. $\endgroup$ Feb 24, 2023 at 16:55
  • $\begingroup$ @Joan please check if my post answers your question. If it does then please click on the tick mark. You get +2 as well :) $\endgroup$ Mar 10, 2023 at 13:44

1 Answer 1

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The dipole moment that is calculated by mf.dip_moment() is a vector where the three values returned (µx, µy, and µz) which are the x, y and z components of dipole moment.

So the resultant magnitude of the vector is :

resultant_vector_magnitude

So in terms of code, it would be:

dipole_moment = mf.dip_moment()
total = 0
for component in dipole_moment:
    total+= component**2

resultant_dipole_moment = total**0.5

You can then use this resultant_dipole_moment to figure out whether the compound is raman active or IR active

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