In the last two decades or so there has been great progress in the development of electronic structure methods that exploit locality, with particular emphasis on Moller-Plesset and coupled cluster approaches. One key feature of those methods is that,<br/>while they have been formulated as linear scaling methods, they still rely on the canonical Hartree-Fock reference wavefunction. In this talk we will discuss our recent efforts to relax the reference wavefunction. In particular, we use a wavefunction built in terms of non-orthogonal orbitals that are more compact than localized Hartree-Fock orbitals.

Local electron correlation models based on non-orthogonal orbitals

ACS Fall 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.