Projects per year
Abstract
We present an analytical time-dependent Hartree-Fock algorithm for the calculation of the derivatives of the electric dipole-magnetic dipole polarizability with respect to atomic Cartesian coordinates. Combined with analogous procedures to determine the derivatives of the electric dipole-electric dipole and electric dipole-electric quadrupole polarizabilities, it enables a fully analytical evaluation of the three frequency-dependent vibrational Raman optical activity (VROA) invariants within the harmonic approximation. The procedure employs traditional non-London atomic orbitals, and the gauge-origin dependence of the VROA intensities has, therefore, been assessed for the commonly used aug-cc-pVDZ and rDPS:3-21G basis sets.
| Original language | English |
|---|---|
| Pages (from-to) | 204105 |
| Number of pages | 6 |
| Journal | Journal of chemical physics |
| Volume | 127 |
| Issue number | 20 |
| DOIs | |
| Publication status | Published - 28 Nov 2007 |
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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
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