Ab initio modern valence bond theory, in its spin-coupled valence bond (SCVB)form, has proved very successful for accurate computations on ground and excited states of molecular systems. The compactness of the resulting wavefunctions allows direct and clear interpretation of correlated electronic structure. We concentrate in the present account on recentdevelopments, typically involving the optimization of virtual orbitals via an approximate energy expression. These virtuals lead to higher accuracy for the final variational wavefunctions, but with even more compact functions. Particular attention is paid here to applications of the methodology to studies of intermolecular forces.
|Titolo:||Recent developments of the SCVB method|
|Settore Scientifico Disciplinare:||Settore CHIM/02 - Chimica Fisica|
|Data di pubblicazione:||2002|
|Tipologia:||Book Part (author)|
|Appare nelle tipologie:||03 - Contributo in volume|