Quantum chemical modelling of systems with strong electron-electron correlation usually requires a multiconfigurational and multireference treatment. The main challenge in applying these methods in practice, is that a suitable active space needs to be chosen. The selection of the active space is accompanied by several problems, ranging from the necessity to manually select active orbitals to difficulties with clearly identifying molecular orbitals responsible for the principal chemical properties. In my work, I describe a new method of constructing multireference active spaces automatically and systematically from a single-reference wavefunction and atomic valence orbitals, based on a linear transformation of the occupied and unoccupied orbital spaces. I show results of calculations performed for a variety of transition metal complexes to demonstrate<br/>the capabilities of this approach.

Automatic and systematic construction of active spaces from the atomic valence orbitals

253rd National Meeting (2017)

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