PUMA
Istituto di Scienza e Tecnologie dell'Informazione     
Morandi Cecchi M., Salvetti O. Calculations of molecular wave functions in terms of modulated plane waves. In: Theoretical and Chemical Acta, vol. 26 pp. 351 - 356. Springer-Verlag, 1972.
 
 
Abstract
(English)
The possibility of representing molecular orbitals in terms of a many centre expansion of modulated plane waves is discussed. All integrals appearing in the usual SCF procedure for the calculation of the energyare obtained in an analytical form. The resulting formulaeare rather simpleto be evaluated.
Subject


Icona documento 1) Download Document PDF


Icona documento Open access Icona documento Restricted Icona documento Private

 


Per ulteriori informazioni, contattare: Librarian http://puma.isti.cnr.it

Valid HTML 4.0 Transitional