A low-cost four-component relativistic equation of motion coupled cluster method based on frozen natural spinors: Theory, implementation, and benchmark.

Surjuse, Kshitijkumar; Chamoli, Somesh; Nayak, Malaya K; Dutta, Achintya Kumar

Surjuse, Kshitijkumar; Chamoli, Somesh; Nayak, Malaya K; Dutta, Achintya Kumar.

Afiliação

Surjuse K; Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.
Chamoli S; Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.
Nayak MK; Theoretical Chemistry Section, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India.
Dutta AK; Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.

J Chem Phys ; 157(20): 204106, 2022 Nov 28.

Article em En | MEDLINE | ID: mdl-36456227

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Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Health_economic_evaluation Idioma: En Ano de publicação: 2022 Tipo de documento: Article

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Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Health_economic_evaluation Idioma: En Ano de publicação: 2022 Tipo de documento: Article