Questions tagged [many-body-perturbation-theory]

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6
votes
2answers
266 views

Geometry optimization with Moller-Plesset MP4

Can we optimize a molecular structure using Moller-Plesset MP4 method on GAUSSIAN software? If yes what keyword do we have to add?
11
votes
2answers
286 views

DFT functionals from MP2 methods

I have heard people talk about DFT functionals built starting from MP2 corrections. Do you happen to have a reference I read about that from?
15
votes
3answers
324 views

How should I compare different basis sets for post-Hartree-Fock methods?

HF or DFT methods are variational so I can confidently say that any basis set that gives the lowest energy is the best for that system. However, I have learnt that post-HF methods such as MP2, MP3, ...
14
votes
1answer
111 views

Why are single excitations ignored in the MP2 component of double hybrid functional calculations?

In the original paper by Grimme introducing double hybrid functionals (also summarized in just 3 paragraphs here), it says: "[As] opposed to nonempirical versions of KS-PT2 [19], the single ...