Questions tagged [many-body-perturbation-theory]
The many-body-perturbation-theory tag has no usage guidance.
7
questions
5
votes
1answer
68 views
How does coupled cluster doubles (CCD) compare to MP2?
I have seen an increase in the use of the coupled-cluster doubles (CCD) method recently. CCD uses the exponential ansatz of the coupled cluster equations, but only includes amplitudes to double ...
7
votes
1answer
55 views
What are the types of PT applied to electronic structure methods?
The motivation for this question is similar in nature to the series of questions on different methods :
What are the types of SCF?
What are the types of MCSCF?
What are the types of Quantum Monte ...
6
votes
2answers
283 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
291 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
330 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
113 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 ...
8
votes
1answer
122 views
The correlation energy from frozen natural orbtials (FNOs) using CCSD and MPBT(2)?
In other works and from the paper: Scaling Up Electronic Structure Calculations on Quantum Computers: The Frozen Natural Orbital Based Method of Increments.
I have seen that the corrected CCSD ...
