Wavelets and multiwavelets have lately been adopted in quantum chemistry to overcome challenges presented by the two main families of basis sets: Gaussian atomic orbitals and plane waves. In addition to their numerical advantages (high precision, locality, fast algorithms for operator application, linear scaling with respect to system size, to mention a few), they provide a framework that narrows the gap between the theoretical formalism of the fundamental equations and the practical implementation in a working code. This realization led us to the development of the Python library called VAMPyR (Very Accurate Multiresolution Python Routines).
View Article and Find Full Text PDFThe importance of relativistic effects in quantum chemistry is widely recognized, not only for heavier elements but throughout the periodic table. At the same time, relativistic effects are strongest in the nuclear region, where the description of electrons through a linear combination of atomic orbitals becomes more challenging. Furthermore, the choice of basis sets for heavier elements is limited compared with lighter elements where precise basis sets are available.
View Article and Find Full Text PDFWe show that medium-sized Gaussian basis sets lead to significant intramolecular basis set superposition errors at Hartree-Fock and density functional levels of theory, with artificial stabilization of compact over extended conformations for a 186 atom deca-peptide. Errors of ∼80 and ∼10 kJ/mol are observed, with polarized double zeta and polarized triple zeta quality basis sets, respectively. Two different procedures for taking the basis set superposition error into account are tested.
View Article and Find Full Text PDFMRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark calculations. Systems comprising more than a thousand orbitals are investigated at the Hartree-Fock level of theory, with an emphasis on scaling properties.
View Article and Find Full Text PDFBackground: Amoebiasis is an intestinal and tissue parasitic infection caused by the protozoan Entamoeba histolytica. Despite significant medical importance and worldwide dispersion, little is known about the epidemiology and distinct geographical distribution of various clinical forms of amoebiasis in the world. In this study, we present an amoebiasis case series referred to Avicenne Hospital (Bobigny, France) from 2010 to 2022 followed by an overview of the released literature to explore diverse clinico-pathology of amoebiasis and to update the actual epidemiological situation of this parasitosis worldwide.
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