About: N-electron valence state perturbation theory

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In quantum chemistry, n-electron valence state perturbation theory (NEVPT) is a perturbative treatment applicable to multireference CASCI-type wavefunctions. It can be considered as a generalization of the well-known second-order Møller–Plesset perturbation theory to multireference Complete Active Space cases. The theory is directly integrated into many quantum chemistry packages such as MOLCAS, , DALTON, PySCF and ORCA.

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rdfs:label	Teoria NEVPT (it) N-electron valence state perturbation theory (en)
rdfs:comment	In quantum chemistry, n-electron valence state perturbation theory (NEVPT) is a perturbative treatment applicable to multireference CASCI-type wavefunctions. It can be considered as a generalization of the well-known second-order Møller–Plesset perturbation theory to multireference Complete Active Space cases. The theory is directly integrated into many quantum chemistry packages such as MOLCAS, , DALTON, PySCF and ORCA. (en) La teoria NEVPT, N-Electron Valence state Perturbation Theory, è un approccio perturbativo applicabile alle funzioni d'onda del metodo complete active space configuration interation (CASCI) multireference. Rappresenta una estensione della teoria perturbativa di Møller-Plesset, applicata nel calcolo computazionale di chimica quantistica. Importante è il contributo dato dagli italiani Celestino Angeli e Renzo Cimiraglia, dell'Università di Ferrara, ai moderni sviluppi e applicazioni di questa teoria. (it)
dcterms:subject	Electron states Computational chemistry
Wikipage page ID	4016952 (xsd:integer)
Wikipage revision ID	1027955213 (xsd:integer)
Link from a Wikipage to another Wikipage	Quantum chemistry MOLCAS Perturbation theory (quantum mechanics) Intruder state PySCF Complete active space Post-Hartree–Fock Electron states Computational chemistry Size consistency DALTON Møller–Plesset perturbation theory Slater determinant Multireference configuration interaction ORCA (Quantum Chemistry Program) Electron correlation Dyall's Hamiltonian Strict separability Wavefunction dbr:Molpro
sameAs	N-electron valence state perturbation theory N-electron valence state perturbation theory N-electron valence state perturbation theory N-electron valence state perturbation theory N-electron valence state perturbation theory
dbp:wikiPageUsesTemplate	dbt:Cite_journal
has abstract	In quantum chemistry, n-electron valence state perturbation theory (NEVPT) is a perturbative treatment applicable to multireference CASCI-type wavefunctions. It can be considered as a generalization of the well-known second-order Møller–Plesset perturbation theory to multireference Complete Active Space cases. The theory is directly integrated into many quantum chemistry packages such as MOLCAS, , DALTON, PySCF and ORCA. The research performed into the development of this theory led to various implementations. The theory here presented refers to the deployment for the Single-State NEVPT, where the perturbative correction is applied to a single electronic state.Research implementations has been also developed for Quasi-Degenerate cases, where a set of electronic states undergo the perturbative correction at the same time, allowing interaction among themselves. The theory development makes use of the quasi-degenerate formalism by Lindgren and the Hamiltonian multipartitioning technique from Zaitsevskii and Malrieu. (en) La teoria NEVPT, N-Electron Valence state Perturbation Theory, è un approccio perturbativo applicabile alle funzioni d'onda del metodo complete active space configuration interation (CASCI) multireference. Rappresenta una estensione della teoria perturbativa di Møller-Plesset, applicata nel calcolo computazionale di chimica quantistica. Importante è il contributo dato dagli italiani Celestino Angeli e Renzo Cimiraglia, dell'Università di Ferrara, ai moderni sviluppi e applicazioni di questa teoria. La ricerca nell'ambito della teoria ha portato a varie implementazioni. La teoria NEVPT di seguito descritta si applica a un singolo stato elettronico (Single-State NEVPT). Esistono anche delle applicazioni per i casi di quasi-degenerazione, dove l'approccio perturbativo è applicato a un insieme di stati elettronici. (it)
gold:hypernym	Treatment
prov:wasDerivedFrom	wikipedia-en:N-electron_valence_state_perturbation_theory?oldid=1027955213&ns=0
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foaf:isPrimaryTopicOf	wikipedia-en:N-electron_valence_state_perturbation_theory
is Link from a Wikipage to another Wikipage of	N- Post-Hartree–Fock Ab initio quantum chemistry methods N-Electron Valence state Perturbation Theory NEVPT
is Wikipage redirect of	N-Electron Valence state Perturbation Theory NEVPT
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is foaf:primaryTopic of	wikipedia-en:N-electron_valence_state_perturbation_theory

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