Questions tagged [response-theory]

For questions related to Response Theory, the behavior of materials in response to external stimuli. Linear response and sum-over-states approaches to computing polarizabilities/spectroscopic observables.

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8
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1answer
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Approach for Higher Order Response Properties

There are three (at least that I'm aware of) commonly used approaches to obtain linear response properties (e.g electric polarizability, optical rotation, NMR shielding tensors) Sum over states: The ...
16
votes
1answer
131 views

Exchange-Correlation Two-Electron Integrals

Do any freely available or proprietary electronic structure packages explicitly compute two-electron exchange correlation integrals? I have found a few derivations to calculate excited state ...
13
votes
2answers
221 views

How to calculate energy of a molecule in an aligned electric field?

So I am aware that many quantum chemical codes are able to add external fields to molecular calculations (for example to calculate polarizabilities). I also know that in some (eg. Orca) you have some ...