Projects per year
Abstract
Analytical procedures based on the timedependent HartreeFock (TDHF) scheme are elaborated to evaluate the frequencydependent electric dipoleelectric quadrupole polarizability and its derivatives with respect to atomic Cartesian coordinates. On one hand, the mixed secondorder TDHF equations are solved iteratively to obtain the secondorder derivatives of the linear combination of atomic orbitals coefficients, once with respect to atomic Cartesian coordinates and once with respect to external dynamic electric fields or electric field gradients. On the other hand, taking advantage of the 2n + 1 rule, the firstorder derivatives of A are expressed with respect to atomic Cartesian coordinates in terms of lowerorder derivatives. These procedures have been implemented in the GAMESS quantum chemistry package and have been illustrated in the case of several small molecules as well as adamantane.
Original language  English 

Pages (fromto)  444452 
Number of pages  9 
Journal  Journal of Chemical Theory and Computation 
Volume  1 
Issue number  3 
DOIs  
Publication status  Published  2 Apr 2005 
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Dive into the research topics of 'TDHF evaluation of the dipolequadrupole polarizability and its geometrical derivatives'. Together they form a unique fingerprint.Projects
 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

A vibrational Raman Optical Activity study of helical oligomers
Author: Liégeois, V., 2006Supervisor: Champagne, B. (Supervisor)
Student thesis: DEA types › DEA in Chemistry

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