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VIBPACK: A package to treat multidimensional electron-vibrational molecular problems with application to magnetic and optical properties.
J Comput Chem ; 39(22): 1815-1827, 2018 Aug 15.
Artigo em Inglês | MEDLINE | ID: mdl-30141533
ABSTRACT
We present a FORTRAN code based on a new powerful and efficient computational approach to solve multidimensional dynamic Jahn-Teller and pseudo Jahn-Teller problems. This symmetry-assisted approach constituting a theoretical core of the program is based on the full exploration of the point symmetry of the electronic and vibrational states. We also report some selected examples of increasing complexity aimed to display the theoretical background as well as the advantages and capabilities of the program to evaluate of the energy pattern, magnetic and optical properties of large multimode vibronic systems. © 2018 Wiley Periodicals, Inc.

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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: J Comput Chem Assunto da revista: Química Ano de publicação: 2018 Tipo de documento: Artigo País de afiliação: Espanha