Calculate Full Polarizability Tensor of Molecule

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Joined: 16 Sep 2018, 22:35
First name(s): Joshua
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Calculate Full Polarizability Tensor of Molecule

Post by jfe » 17 Sep 2018, 09:23

Good morning!

First, excuse my potentially stupid questions, I am not very familiar with quantum chemistry.
I am trying to calculate the full polarizability tensor of a molecule, meaning not just the electric-dipole-electric component but also the electric-dipole-magnetic etc. for multiple frequencies.
Is Dalton capable of doing this? If so, I'd appreciate a hint in the right direction of which commands to use. I know from the documentation that you can calculate polarizabilities with .alpha but I presume that is only the typically 3x3-tensor instead of the 6x6 one I am looking for.

Thank you in advance!

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Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
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Re: Calculate Full Polarizability Tensor of Molecule

Post by magnus » 17 Sep 2018, 16:08

I suggest you take a look at chapters 8, 9, and 10 the Dalton manual.

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