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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13
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2answers
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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 ...
17
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1answer
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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 ...