13 citations · 32 across the 9 of their papers we have counts for
5 papers · 1 filter
Symmetry-adapted generalised normal-ordered coupled-cluster theory for excited states
Nicholas Lee, David P. Tew, Bang C. Huynh
Ground and excited electronic states in highly symmetric systems typically possess high degrees of spatial degeneracy as a consequence of point-group symmetry. However, many curren…
Spin-free Generalised Normal Ordered Coupled Cluster
Nicholas Lee, David P. Tew
We present a spin-free, size-extensive, and size-consistent coupled cluster method based on a generalised normal ordered exponential ansatz. This approach is a natural generalisati…
Multi-reference coupled cluster theory using the normal ordered exponential ansatz
Alexander Gunasekera, Nicholas Lee, David P. Tew
Properly spin-adapted coupled-cluster theory for general open-shell configurations remains an active area of research in electronic structure theory. In this contribution we examin…
Spin-coupled molecular orbitals: chemical intuition meets quantum chemistry
Daniel Marti-Dafcik, Nicholas Lee, Hugh G. A. Burton +1
Molecular orbital theory is powerful both as a conceptual tool for understanding chemical bonding, and as a theoretical framework for ab initio quantum chemistry. Despite its undou…
Anharmonic molecular mechanics: Ab initio based Morse parameterisations for the popular MM3 force field
R. J. Shannon, B. Hornung, D. P. Tew +1
Methodologies for creating reactive potential energy surfaces from molecular mechanics force-fields are becoming increasingly popular. To date, molecular mechanics force-fields use…