58 citations · 69 across the 4 of their papers we have counts for
4 papers
On the Specialisation of Gaussian Basis Sets for Core-Dependent Properties
Robbie T. Ireland, Laura K. McKemmish
Despite the fact that most quantum chemistry basis sets are designed for accurately modelling valence chemistry, these general-purpose basis sets continue to be widely used to mode…
Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why unpolarised basis sets and the polarised 6-311G family should be avoided
Samuel J. Pitman, Alicia K. Evans, Robbie T. Ireland +2
Basis sets are a crucial but often largely overlooked choice when setting up quantum chemistry calculations. The choice of basis set can be critical in determining the accuracy and…
Integrals for lower bounds to the exact energy
Robbie Thomson Ireland
Methods for calculating lower bounds to the exact energy using the variance of the upper bound energy are discussed and explored. All the matrix elements of the Hamiltonian squared…
On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians
Péter Jeszenszki, Robbie T. Ireland, Dávid Ferenc +1
This paper elaborates the integral transformation technique of [K. Pachucki, W. Cencek, and J. Komasa, J. Chem. Phys. 122, 184101 (2005)] and uses it for the case of the non-relati…