Calculate Full Polarizability Tensor of Molecule

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

Post Reply
jfe
Posts: 1
Joined: 16 Sep 2018, 22:35
First name(s): Joshua
Last name(s): Feis
Affiliation: Karlsruhe Institute of Technology
Country: Germany

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!

User avatar
magnus
Posts: 480
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
Middle name(s): Haugaard
Last name(s): Olsen
Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

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.

Post Reply

Who is online

Users browsing this forum: No registered users and 7 guests