The LCPQ is based at the University of Toulouse. The research at LCPQ covers a large variety of topics dedicated to Theoretical-mostly Quantum- Chemistry and Theoretical Molecular Physics. The LCPQ is member of IRSAMC (The Institute of Research on Complex Atomic and Molecular Systems).

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[hal-02381772] Derivation of Lanthanide Series Crystal Field Parameters From First Principles  (21/02/2020)  
Two series of lanthanide complexes have been cho- sen to analyze trends in the magnetic properties and crystal field parameters (CFPs) along the se- ries: the highly symmetric LnZn 16 (picHA) 16 series with Ln = Tb, Dy, Ho, Er, Yb and picHA=picoline hydroxamic, and the [Ln(DPA)3 ](C3H5N2)3·3H2O series with DPA = 2,6-dipicolinic acid and Ln = Ce–Yb and with approximate three-fold symmetry. The first series presents a compressed coordination sphere of 8 oxygen atoms environment while in the 2nd series, the coordination sphere is formed by an elongated coordination sphere formed by six oxy- gen atoms. CFPs are deduced from ab initio cal- culations using two methods: the AILFT (Ab Ini- tio Ligand Field Theory) which determines the pa- rameters at the orbital level, and the ITO (Irre- ducible Technique Operator) decomposition which treats the problem at the many-electron level. It is shown that the CFPs are transferable from one derivative to the other, within a given series, as a first approximation. The sign of the 2nd order pa- rameter B02 differs in the two series reflecting the different environments. It is shown that the use of strength parameter S allows for an easy com- parison between complexes. Furthermore, in both series, the parameters are found to decrease in mag- nitude along the series and this decrease is imputed

[hal-02403471] A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules  (07/02/2020)  
[hal-02088494] Influence of Pseudopotentials on Excitation Energies From Selected Configuration Interaction and Diffusion Monte Carlo  (05/02/2020)  
[hal-02127513] Theoretical Rationalization of the Dual Photophysical Behavior of C60+  (05/02/2020)  
[hal-01396539] Theoretical mechanistic study of self-sensitized photo-oxygenation and singlet oxygen thermal release in a dimethyldihydropyrene derivative  (06/02/2020)