Basis set dependent SCα exchange-only and exchange-correlation calculations
Abstract:
The basis set dependent SCα approximation was applied to the LDA, PW91, and B1x exchange functional to form the respective SCα=LDA, SCα-PW91 and SCα-B1x functionals. Both total energies and atomization energies that are quite close to those obtained with the EXX method were obtained, provided that a large enough basis set that allows for a reasonable accurate representation of the molecular orbital was employed. Furthermore, it was shown that the total SCα energies are upper bounds to the EXX ones.
Año de publicación:
2003
Keywords:
Fuente:

Tipo de documento:
Article
Estado:
Acceso restringido
Áreas de conocimiento:
- Química teórica
- Química teórica
Áreas temáticas de Dewey:
- Química física

Objetivos de Desarrollo Sostenible:
- ODS 9: Industria, innovación e infraestructura
- ODS 17: Alianzas para lograr los objetivos
- ODS 4: Educación de calidad
