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Lecture Lucas Visscher


25 maart 2004 FWN-Building 5114.0004, Nijenborgh 4, 9747 AG, Groningen
Speaker:Dr. Lucas Visscher
Affiliation:Theoretische Chemie, VU
Title:Methods for accurate calculation of molecular properties
Date:Thu Mar 25, 2004
Location:FWN-Building 5114.0004
Host:Ria Broer
Telephone:+31 50 363 4374


The level of accuracy that can be reached in electronic structure calculations is nowadays sufficient for many applications but there are still situations that require further sophistication of the theory. Generation of potential energy surfaces that should serve as input for quantum dynamical studies can often be done with the efficient and accurate coupled cluster method but this method relies on a single determinant ansatz that may be invalid. Generalization of the coupled cluster approach to the multi reference case is therefore desirable and I will discuss a possible route to do so. In heavy element chemistry one faces different problems. One need not achieve the quantitative accuracy required for light elements but is interested in a better qualitative understanding of chemical bonding and coordination chemistry. The study of actinide complexes is difficult due to the many chemically accessible orbitals and the required inclusion of relativistic effects. This situation asks for a combination of methods and the challenge lies in combining the different schemes. I will give an overview of the state of the art and present some recent calculations done in my group. A third area of interest is the calculation of molecular properties. I will discuss the influence of relativistic effects on dipole moments, NMR parameters and other nuclear properties (NQCCs).
Laatst gewijzigd:22 oktober 2012 14:31