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VeloxChem: quantum chemistry from laptop to HPC

Setting up your system

The lesson

First steps with VeloxChem
More advanced usage of the VeloxChem API
The Roothaan-Hall self-consistent field procedure
Møller-Plesset perturbation theory to second order
Setting up VeloxChem on a HPC cluster
Complex polarization propagator in the X-ray region
Exciton calculation
Geometry optimizations and semiempirical Hamiltonians

Reference

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Instructor’s guide

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