Electronic structure of molecular materials is being studied, focusing on different kinds of intermolecular interactions, some of them involving long-distance bonds (i.e. bonds with the same properties of a conventional covalent bond, except the lower energy and the greater distance, being this bond distance lower than a van der Waals interaction distance). The aim is to characterize the nature of such interactions by using quantum chemistry tools.
The programs used to study intermolecular interactions, long-distance bonds, and excited states are ab initio packages such as Gaussian, GAMESS, and MOLCAS. Wave function analysis programs like ProAIMs, and IMPT or SAPT approaches to decompose interaction energy are also taken into account.
