Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation.

Ammar, Abdallah; Scemama, Anthony; Giner, Emmanuel

Ammar, Abdallah; Scemama, Anthony; Giner, Emmanuel.

Afiliação

Ammar A; Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, 31062 Toulouse, France.
Scemama A; Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, 31062 Toulouse, France.
Giner E; Laboratoire de Chimie Théorique, Sorbonne Université and CNRS, F-75005 Paris, France.

J Chem Theory Comput ; 19(15): 4883-4896, 2023 Aug 08.

Article em En | MEDLINE | ID: mdl-37390472

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Texto completo: 1 Bases de dados: MEDLINE Idioma: En Revista: J Chem Theory Comput Ano de publicação: 2023 Tipo de documento: Article País de afiliação: França