Projets par an
Résumé
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.
langue originale | Anglais |
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Pages (de - à) | 204105 |
Nombre de pages | 6 |
journal | Journal of chemical physics |
Volume | 127 |
Numéro de publication | 20 |
Les DOIs | |
Etat de la publication | Publié - 28 nov. 2007 |
Empreinte digitale
Examiner les sujets de recherche de « An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra ». Ensemble, ils forment une empreinte digitale unique.Projets
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Développement du Centre ISCF
Champagne, B., VIGNERON, J., Derycke, I., FRIPIAT, J., Lambin, P., Schievekamp, I., Vercauteren, D., Wautelet, F. & Wouters, J.
1/01/95 → 31/12/12
Projet: Recherche
Équipement
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Plateforme Technologique Calcul Intensif
Benoît Champagne (!!Manager)
Plateforme technologique Calcul intensifEquipement/installations: Plateforme technolgique
Thèses de l'étudiant
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Elaboration of quantum chemistry methods for predicting and interpreting vibrational Raman optical activity: applications to helical structures
Auteur: Liégeois, V., 19 juin 2008Superviseur: Thiry, P. (Jury), Verbiest, T. (Personne externe) (Jury), Hug, W. (Personne externe) (Jury), Ruud, K. (Personne externe) (Jury), Su, B. L. (Jury) & Champagne, B. (Promoteur)
Student thesis: Doc types › Docteur en Sciences