Questions tagged [many-body-perturbation-theory]
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2
questions
14
votes
3answers
255 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, ...
10
votes
0answers
52 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 ...
