Search Results - "Van Caillie, Carole"

Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals by Van Caillie, Carole, Amos, Roger D.

“…Density functional theory (DFT) is having increasing success in predicting excitation energies using the methods of time-dependent DFT. As a result, it should…”
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Geometric derivatives of excitation energies using SCF and DFT by Van Caillie, Carole, Amos, Roger D.

“…There is increasing interest in using the methods of time-dependent density functional theory to calculate electronic excitation energies. We have implemented…”
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Static and dynamic polarisabilities, Cauchy coefficients and their anisotropies: an evaluation of DFT functionals by Van Caillie, Carole, Amos, Roger D.

“…We have studied the behaviour of static and dynamic polarisabilities for a set of small molecules and compared it with earlier experimental and computational…”
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Static and dynamic polarisabilities, Cauchy coefficients and their anisotropies: a comparison of standard methods by Van Caillie, Carole, Amos, Roger D

“…The static and dynamic polarisabilities of a range of small molecules have been calculated and compared with earlier experimental and computational work. The…”
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Wave packet calculations for H2+H2 collisions: isotopic substitution effects by Hernández, Marta I., Campos-Martínez, José, Van Caillie, Carole, Di Domenico †, Daniela

“…Isotopic substitution effects for H 2 (v 1  = high)+H 2 (v 2  = low) collisions are studied by means of time-dependent wave packet calculations. A three…”
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Wave packet calculations for H 2 +H 2 collisions: isotopic substitution effects by Hernández, Marta I., Campos-Martínez, José, Van Caillie, Carole, Di Domenico †, Daniela

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