Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO.

Lauvergnat, David; Luis, Josep M; Kirtman, Bernard; Reis, Heribert; Nauts, André.

Afiliação

Lauvergnat D; Laboratoire de Chimie Physique, Bâtiment 349, CNRS, UMR8000, Orsay F-91405, France and University of Paris-Sud, Orsay F-91405, France.
Luis JM; Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia, Spain.
Kirtman B; Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106, USA.
Reis H; Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, Tajovského 40, 97400 Banska Bystrica, Slovakia.
Nauts A; Laboratoire de Chimie Physique, Bâtiment 349, CNRS, UMR8000, Orsay F-91405, France and University of Paris-Sud, Orsay F-91405, France.

J Chem Phys ; 144(8): 084116, 2016 Feb 28.

Article em En | MEDLINE | ID: mdl-26931690

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2016 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2016 Tipo de documento: Article