213 citations · 784 across the 17 of their papers we have counts for
3 papers · 1 filter
Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies
Manoj K. Kesharwani, Nitai Sylvetsky, Andreas Köhn +2
While the title question is a clear 'yes' from purely theoretical arguments, the case is less clear for practical calculations with finite (one-particle) basis sets. To shed furthe…
Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu complexes
Emmanuel Giner, David Tew, Yann Garniron +1
We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of each of the square-plana…
Ab initio instanton rate theory made efficient using Gaussian process regression
Gabriel Laude, Danilo Calderini, David P. Tew +1
Ab initio instanton rate theory is a computational method for rigorously including tunnelling effects into calculations of chemical reaction rates based on a potential-energy surfa…