Presentation

Expertise

The expertise of LCT is mostly centered on ab initio approaches, wave-function and density functional theory (DFT) methods, with a recent and new interest in embedding and QM/MM (Quantum Mechanics/Molecular Mechanics) techniques to describe complex environments. On the one hand, many molecular properties have been determined at coupled cluster and multi-reference wavefunction levels. Moreover, the LCT masters the different DFT approximations, in particular the selection of exchange-correlation functionals, for which several investigations have been reported in the past (long-range Coulombic, exchange, and correlation effects). On the other hand, molecular dynamics simulations were employed to produce representative snapshots of dynamical systems before evaluating their properties using ab initio/embedding methods. The Lab is comfortable in using several packages, including Gaussian, GAMESS, Dalton, Turbomole, MolPro, MOPAC, NAMD, DICE, CRYSTAL. The LCT also elaborates its own codes, which can be interfaced with the above programs. In several instances, the LCT developments have been integrated in codes, including GAMESS and Dalton. Recently, the lab has developed visualization tools to interpret the output data of quantum chemistry calculations. These applications (available on the Apple store: DrawMol, DrawSpectrum, DrawVib, and DrawProfile) can represent, like many similar tools, the orbitals, electron/spin density, charges, and vibrational normal modes but they also enable analyzing more evolved properties like NMR data (including filed-induced currents), (hyper)polarizability tensors, spectra (UV/Vis, circular dichroism, IR, Raman, vibrational circular dichroism), reaction profiles, …