Singlet ground state actinide chemistry with geminals
We present the first application of the variationally orbital optimized antisymmetric product of 1-reference orbital geminals (vOO-AP1roG) method to singlet-state actinide chemistry. We assess the accuracy and reliability of the AP1roG ansatz in modelling the ground-state electronic structure of small actinide compounds by comparing it to standard quantum chemistry approaches. Our study of the ground state spectroscopic constants (bond lengths and vibrational frequencies) and potential energy curves of actinide oxides (UO22+ and ThO2) as well as the energetic stability of ThC2 isomers reveals that vOO-AP1roG describes the electronic structure of heavy-element compounds accurately, at mean-field computational cost.
- This article is part of the themed collection: Theoretical chemistry developments: from electronic structure to simulations