Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation.

Mao, Yuezhi; Horn, Paul R; Mardirossian, Narbe; Head-Gordon, Teresa; Skylaris, Chris-Kriton; Head-Gordon, Martin

Mao, Yuezhi; Horn, Paul R; Mardirossian, Narbe; Head-Gordon, Teresa; Skylaris, Chris-Kriton; Head-Gordon, Martin.

Afiliação

Mao Y; Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA.
Horn PR; Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA.
Mardirossian N; Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA.
Head-Gordon T; Department of Chemistry, University of California, Berkeley, California 94720, USA.
Skylaris CK; School of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, United Kingdom.
Head-Gordon M; Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA.

J Chem Phys ; 145(4): 044109, 2016 Jul 28.

Article em En | MEDLINE | ID: mdl-27475350

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Texto completo: 1 Bases de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2016 Tipo de documento: Article País de afiliação: Estados Unidos