Publications by authors named "Irina A Zaporozhets"
Article Synopsis
- The earlier multi-reference coupled-cluster theory faced energy discontinuities when changing the reference state during potential energy curve calculations.
- A new solution is proposed using natural active space self-consistent field orbitals to resolve these discontinuities.
- This method results in smooth potential energy curves for various dissociation scenarios, specifically demonstrated with hydrogen fluoride and the water molecule.
