Simon i Rabasseda, Sílvia (Date of defense: 1998-07-24)
A primary interest of this thesis is to obtain a powerful tool for determining structural properties, electrical and reactivity of molecules. A second interest is the study of fundamental error based ...
Salvador Sedano, Pedro (Date of defense: 2001-12-20)
This thesis deals with the so-called Basis Set Superposition Error (BSSE) from both a methodological and a practical point of view. The purpose of the present thesis is twofold: (a) to contribute step ...