Universal basis sets for low-lying excited states of some positive and negative ions.
Comput Chem
; 26(4): 387-91, 2002 Jun.
Article
em En
| MEDLINE
| ID: mdl-12139422
The generator coordinate Hartree-Fock method is used to generate universal basis sets (UBSs) of Gaussian- and Slater-type functions for low-lying excited states of some mono-positive and -negative ions. From our basis sets the total energies are calculated and compared with the corresponding results obtained with other UBSs and with fully-optimized basis sets of STFs.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Comput Chem
Ano de publicação:
2002
Tipo de documento:
Article
País de afiliação:
Brasil
País de publicação:
Reino Unido