Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory (Q47582923)

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scientific article published in December 2017

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English	Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory	scientific article published in December 2017

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scholarly article

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Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/29221401

Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory (English)

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/29221401

perturbation theory

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Hans-Joachim Werner

3

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/29221401

author name string

Werner Győrffy

1

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/29221401

Gerald Knizia

2

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Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/29221401

language of work or name

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publication date

1 December 2017

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Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/29221401

Journal of Chemical Physics

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Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/29221401

147

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Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/29221401

21

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Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/29221401

214101

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/29221401

General orbital invariant MP2-F12 theory

1 reference

https://api.crossref.org/works/10.1063/1.5003065

21 January 2018

Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets

1 reference

https://api.crossref.org/works/10.1063/1.5003065

21 January 2018

Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations

1 reference

https://api.crossref.org/works/10.1063/1.5003065

21 January 2018

Equations of explicitly-correlated coupled-cluster methods

1 reference

https://api.crossref.org/works/10.1063/1.5003065

21 January 2018

Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation

1 reference

https://api.crossref.org/works/10.1063/1.5003065

21 January 2018

Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12 model

1 reference

https://api.crossref.org/works/10.1063/1.5003065

21 January 2018

Variational formulation of perturbative explicitly-correlated coupled-cluster methods

1 reference

https://api.crossref.org/works/10.1063/1.5003065

21 January 2018

Implementation of the CCSD(T)-F12 method using cusp conditions

1 reference

https://api.crossref.org/works/10.1063/1.5003065

21 January 2018

Higher-order explicitly correlated coupled-cluster methods

1 reference

https://api.crossref.org/works/10.1063/1.5003065

21 January 2018

Molpro: a general-purpose quantum chemistry program package

1 reference

https://api.crossref.org/works/10.1063/1.5003065

21 January 2018

A new internally contracted multi-reference configuration interaction method

1 reference

https://api.crossref.org/works/10.1063/1.5003065

21 January 2018

Analytical energy gradients for second-order multireference perturbation theory using density fitting

1 reference

https://api.crossref.org/works/10.1063/1.5003065

21 January 2018

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

1 reference

https://api.crossref.org/works/10.1063/1.5003065

21 January 2018

Extrapolation to the complete basis set limit of structural parameters: comparison of different approaches

1 reference

https://api.crossref.org/works/10.1063/1.5003065

21 January 2018

Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]

1 reference

https://api.crossref.org/works/10.1063/1.5003065

21 January 2018

Identifiers

10.1063/1.5003065

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/29221401

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

4 February 2018

http://europepmc.org/abstract/MED/29221401

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