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Lecture Steven Vancoillie


27 July 2012 FWN-Building 5114.0004, Nijenborgh 4, 9747 AG, Groningen
Speaker: Dr. Steven Vancoillie
Affiliation: Department of Chemistry, University of Leuven, Belgium
Title: Restricted multiconfigurational perturbation for transistion metal systems
Date: Fri Jul 27, 2012
Start: 11.00
Location: FWN-Building 5114.0004
Host: Ria Broer
Telephone: +31 50 363 4374


Multiconfigurational perturbation theory based on a complete active space reference wavefunction is a well-established computational quantum chemistry method, especially for studying large transition metal complexes. The extension to a restricted active space reference wavefunction instead of a complete active space reference wavefunction has significantly reduced the computational cost associated with large active spaces. In this seminar, I will discuss these methods for applications in transition metal chemistry.

Last modified:22 October 2012 2.30 p.m.