40 citations · 178 across the 6 of their papers we have counts for
6 papers
Multireference X-Ray Emission and Absorption Spectroscopy calculations from Monte Carlo Configuration Interaction
J. P. Coe, M. J. Paterson
We adapt the method of Monte Carlo configuration interaction to calculate core-hole states and use this for the computation of X-ray emission and absorption values. We consider CO,…
Approaching exact hyperpolarizabilities via sum-over-states Monte Carlo configuration interaction
J. P. Coe, M. J. Paterson
We propose using sum-over-states calculations with the compact wavefunctions of Monte Carlo configuration interaction to approach accurate values for higher-order dipole properties…
Applying Monte Carlo configuration interaction to transition metal dimers: exploring the balance between static and dynamic correlation
J. P. Coe, P. Murphy, M. J. Paterson
We calculate potential curves for transition metal dimers using Monte Carlo configuration interaction (MCCI). These results, and their associated spectroscopic values, are compared…
Development of Monte Carlo configuration interaction: Natural orbitals and second-order perturbation theory
J. P. Coe, M. J. Paterson
Approximate natural orbitals are investigated as a way to improve a Monte Carlo configuration interaction (MCCI) calculation. We introduce a way to approximate the natural orbitals…
Monte Carlo configuration interaction applied to multipole moments, ionisation energies and electron affinities
J. P. Coe, D. J. Taylor, M. J. Paterson
The method of Monte Carlo configuration interaction (MCCI) [1,2] is applied to the calculation of multipole moments. We look at the ground and excited state dipole moments in carbo…
Calculations of Potential Energy Surfaces Using Monte Carlo Configuration Interaction
J. P. Coe, D. J. Taylor, M. J. Paterson
We apply the method of Monte Carlo configuration interaction (MCCI) to calculate ground-state potential energy curves for a range of small molecules and compare the results with fu…