Main research interests – David L. Cooper – See: publications


Theoretical studies of small molecules and of molecular processes

Concepts taken from electronic structure theory have been of immense importance in the historical development of chemistry, and continue to play a key role in the modern understanding of molecular electronic structure and reactivity. Such concepts not only allow us to rationalize but also to make predictions for whole classes of new systems. Much of our research work involves the development and applications of modern valence bond approaches to electronic structure – especially the spin-coupled (SC) approach, which provides a simple highly visual model of the behaviour of correlated electrons in molecules, whilst also producing results of high accuracy. Applications include: We use various computational strategies, including the CASVB algorithms that have been released for general use via MOLPRO and also via MOLCAS. The most recent version is included in MOLPRO2015.1. CASVB can be used either to perform fully-variational optimization of fairly general types of (multiconfigurational) modern VB wavefunctions or to generate representations of CASSCF wavefunctions in modern VB form, using overlap-based (relatively inexpensive) or energy-based criteria.

Other research interests