The electronic structure of molecules, yielding a large amount of the correlation energy, was studied using a simple correlated wave function. The application of the JAGP to the lithium molecule was also discussed. An extension of the stochastic reconfiguration method was also discussed. The method is applied to several molecules from Li2 to benzene by obtaining total energies, bond lengths and binding energies comparable with much more demanding multiconfiguration schemes.
|Titolo:||Correlated Geminal wave functions for molecules: an efficient resonating valence bond approach|
|Autori:||Casula, M.; Attaccalite, C.; Sorella, Sandro|
|Data di pubblicazione:||2004|
|Digital Object Identifier (DOI):||10.1063/1.1794632|
|Appare nelle tipologie:||1.1 Journal article|