Carole Van Caillie

Geometric derivatives of excitation energies using SCF and DFT

Carole Van Caillie, Roger D. Amos · Chemical Physics Letters · 1999 · 393 citations

Localized Excited State, Engineering, Physics +7

Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals

Carole Van Caillie, Roger D. Amos · Chemical Physics Letters · 2000 · 370 citations

Excited State Property, Localized Excited State, Physics +9

Raman intensities using time dependent density functional theory

Carole Van Caillie, Roger D. Amos · Physical Chemistry Chemical Physics · 2000 · 57 citations

Raman Activities, Electron Correlation, Molecular Spectroscopy +12

Static and dynamic polarisabilities, Cauchy coefficients and their anisotropies: a comparison of standard methods

Carole Van Caillie, Roger D. Amos · Chemical Physics Letters · 1998 · 45 citations

Numerical Analysis, Cauchy Coefficients, Perturbation Method +7

Static and dynamic polarisabilities, Cauchy coefficients and their anisotropies: an evaluation of DFT functionals

Carole Van Caillie, Roger D. Amos · Chemical Physics Letters · 2000 · 42 citations

Cauchy Coefficients, Physics, Dynamic Polarisabilities +9