Non-iterative method for constructing valence antibonding molecular orbitals and a molecule-adapted minimum basis.

Aldossary, Abdulrahman; Head-Gordon, Martin

Aldossary, Abdulrahman; Head-Gordon, Martin.

Afiliação

Aldossary A; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA.
Head-Gordon M; Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA.

J Chem Phys ; 157(9): 094102, 2022 Sep 07.

Article em En | MEDLINE | ID: mdl-36075741

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Texto completo: 1 Bases de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Estados Unidos