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I want to compute traceless cartesian electrostatic multipole moment tensors up to fourth order (hexadecapole), at CCSD(T)-F12 accuracy using a large basis set. I'd like to be able to choose the expansion center, and to do this for small molecules like water.

What code (program) can do this?

I know molpro can do it, but the license is quite expensive. I have access to Gaussian16 which gives the multipoles by default, but not traceless and not for this method, and i also can't figure out if there is a way to choose the expansion center coordinates.

It is not easy given a code to figure out if it has the required capabilities, and there are many codes, so some advice would very much appreciated!

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  • $\begingroup$ My understanding is Gaussian always uses the origin as the expansion center, so you could change the origin to put the center where you want. Also, you might be interested in the new Matter Modeling SE. While your question is on topic for Chem SE, Matter places a greater emphasis on software/computational modeling questions. $\endgroup$ – Tyberius Aug 17 '20 at 18:18

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