Projects per year
Abstract
Two molecular properties, the nuclear electromagnetic hypershielding (ψ γ,αΒ ′) and the gradient of the electric dipolemagnetic dipole polarizability (∇ γ G ′), have been calculated using the timedependent HartreeFock method. Provided the HellmannFeynman theorem is satisfied, these quantities are equivalent and are related through the ∇Iγ G αΒ ′ =e ZI ψ γ,αΒ ′I relation, where ZI is the atomic number of atom I and e the magnitude of the electron charge. In such a case, the determination of the nuclear electromagnetic hypershielding presents the computational advantage over the evaluation of the gradient of G αΒ ′ of requiring only the knowledge of nine mixed secondorder derivatives of the density matrix with respect to both electric and magnetic fields (Dα,Β (ω,ω)) instead of the 3N (N is the number of atoms) derivatives of the density matrix with respect to the Cartesian coordinates (D ). It is shown here for the H O molecule that very large basis sets such as the augccpVQZ or the R12 basis are required to satisfy the HellmannFeynman theorem. These basis set requirements have been substantiated by considering the corresponding rototranslational sum rules. The origin dependence of the rototranslational sum rules for the gradient of G αΒ ′ has then been theoretically described and verified for the H O molecule.
Original language  English 

Pages (fromto)  244107 
Number of pages  10 
Journal  The journal of chemical physics 
Volume  128 
Issue number  24 
DOIs  
Publication status  Published  1 Jan 2008 
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 1 Finished

Development of the ISCF Center
Champagne, B., VIGNERON, J., Derycke, I., Fripiat, J., Lambin, P., Schievekamp, I., Vercauteren, D., Wautelet, F. & Wouters, J.
1/01/95 → 31/12/12
Project: Research
Equipment

High Performance Computing Technology Platform
Benoît Champagne (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform
Student theses

Elaboration of quantum chemistry methods for predicting and interpreting vibrational Raman optical activity: applications to helical structures
Author: Liégeois, V., 19 Jun 2008Supervisor: Thiry, P. (Jury), Verbiest, T. (External person) (Jury), Hug, W. (External person) (Jury), Ruud, K. (External person) (Jury), Su, B. L. (Jury) & Champagne, B. (Supervisor)
Student thesis: Doc types › Doctor of Sciences