Explicitly correlated coupled-cluster theory with Brueckner orbitals

Brueckner orbitals are the optimal orbitals for use in F12 explicitly correlated coupled-cluster (CC) treatments. A novel approach, Brueckner coupled-cluster doubles with perturbative triples BCCD(T)(F12*) is presented that avoids the expensive re-evaluation of F12 integrals throughout the orbital o...
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Autor*in:	Tew, David P [verfasserIn]

Format:	Artikel
Sprache:	Englisch

Erschienen:	2016

Rechteinformationen:	Nutzungsrecht: © Author(s)

Übergeordnetes Werk:	Enthalten in: The journal of chemical physics - Melville, NY : AIP, 1933, 145(2016), 7
Übergeordnetes Werk:	volume:145 ; year:2016 ; number:7

Links:	Volltext Link aufrufen Link aufrufen

DOI / URN:	10.1063/1.4960655

Katalog-ID:	OLC1981752498

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520			\|a Brueckner orbitals are the optimal orbitals for use in F12 explicitly correlated coupled-cluster (CC) treatments. A novel approach, Brueckner coupled-cluster doubles with perturbative triples BCCD(T)(F12) is presented that avoids the expensive re-evaluation of F12 integrals throughout the orbital optimisation and includes a newly derived basis set correction to the Brueckner reference energy. The generalisation of F12 theory to arbitrary non-Hartree–Fock references and to Fock operators that include scalar relativistic effects is also presented. The performance of the new Brueckner F12 method is assessed for a test set of 50 open- and closed-shell reactions and for the ionisation potentials and electron affinities (EAs) of the first-row transition metal atoms. Benchmark basis set limit coupled-cluster singles, doubles and perturbative triples (CCSD(T)) and BCCD(T) values are reported for all energies in the test sets. BCCD(T)(F12) performs systematically better than CCSD(T)(F12*) for electron affinities where orbital relaxation effects are significant.
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title_sort	explicitly correlated coupled-cluster theory with brueckner orbitals
title_auth	Explicitly correlated coupled-cluster theory with Brueckner orbitals
abstract	Brueckner orbitals are the optimal orbitals for use in F12 explicitly correlated coupled-cluster (CC) treatments. A novel approach, Brueckner coupled-cluster doubles with perturbative triples BCCD(T)(F12) is presented that avoids the expensive re-evaluation of F12 integrals throughout the orbital optimisation and includes a newly derived basis set correction to the Brueckner reference energy. The generalisation of F12 theory to arbitrary non-Hartree–Fock references and to Fock operators that include scalar relativistic effects is also presented. The performance of the new Brueckner F12 method is assessed for a test set of 50 open- and closed-shell reactions and for the ionisation potentials and electron affinities (EAs) of the first-row transition metal atoms. Benchmark basis set limit coupled-cluster singles, doubles and perturbative triples (CCSD(T)) and BCCD(T) values are reported for all energies in the test sets. BCCD(T)(F12) performs systematically better than CCSD(T)(F12*) for electron affinities where orbital relaxation effects are significant.
abstractGer	Brueckner orbitals are the optimal orbitals for use in F12 explicitly correlated coupled-cluster (CC) treatments. A novel approach, Brueckner coupled-cluster doubles with perturbative triples BCCD(T)(F12) is presented that avoids the expensive re-evaluation of F12 integrals throughout the orbital optimisation and includes a newly derived basis set correction to the Brueckner reference energy. The generalisation of F12 theory to arbitrary non-Hartree–Fock references and to Fock operators that include scalar relativistic effects is also presented. The performance of the new Brueckner F12 method is assessed for a test set of 50 open- and closed-shell reactions and for the ionisation potentials and electron affinities (EAs) of the first-row transition metal atoms. Benchmark basis set limit coupled-cluster singles, doubles and perturbative triples (CCSD(T)) and BCCD(T) values are reported for all energies in the test sets. BCCD(T)(F12) performs systematically better than CCSD(T)(F12*) for electron affinities where orbital relaxation effects are significant.
abstract_unstemmed	Brueckner orbitals are the optimal orbitals for use in F12 explicitly correlated coupled-cluster (CC) treatments. A novel approach, Brueckner coupled-cluster doubles with perturbative triples BCCD(T)(F12) is presented that avoids the expensive re-evaluation of F12 integrals throughout the orbital optimisation and includes a newly derived basis set correction to the Brueckner reference energy. The generalisation of F12 theory to arbitrary non-Hartree–Fock references and to Fock operators that include scalar relativistic effects is also presented. The performance of the new Brueckner F12 method is assessed for a test set of 50 open- and closed-shell reactions and for the ionisation potentials and electron affinities (EAs) of the first-row transition metal atoms. Benchmark basis set limit coupled-cluster singles, doubles and perturbative triples (CCSD(T)) and BCCD(T) values are reported for all energies in the test sets. BCCD(T)(F12) performs systematically better than CCSD(T)(F12*) for electron affinities where orbital relaxation effects are significant.
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container_issue	7
title_short	Explicitly correlated coupled-cluster theory with Brueckner orbitals
url	http://dx.doi.org/10.1063/1.4960655 http://www.ncbi.nlm.nih.gov/pubmed/27544083
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doi_str	10.1063/1.4960655
up_date	2024-07-03T14:33:47.446Z
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