Quantum Chemistry of Magnetism & Molecular Materials
Notes from Q²M³
Research notes, explanations, talks, images, and life in the group.
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Research note
This work, published by the Journal of the Brazilian Chemical Society, delves into the luminescent and magnetic properties of a series of lanthanide complexes, with experiment and theory! Another great work by…
Research note
The orca_vpot program calculates the electrostatic potential for a set of points provided by the user. But it can be boring or hard. here is how you can do it.
Research note
ORCA provides a convenient way to plot orbitals and densities in the form of a small binary called orca_plot. Here is how to use it more conveniently.
Research note
Here’s a longer sketch of what Paul’s comment is describing. In the absence of spin–orbit coupling (SOC), the available states have well-defined spin and orbital angular momentum components which can be separated.…
Research note
Selection rules The intensity of the transition from a state to a state is governed by the transition dipole moment (strictly, it is proportional to ): (1) where is the usual…
Research note
In quantum chemistry, when a nomenclature in which one distinguishes between “static” and “dynamic” correlation is used, “correlation” referrers to all the deficiencies of the Hartree-Fock (HF) single-determinantal approach. For instance, the…
Research note
Particles with spin 1/2, like the electron, must perform two 360° rotations to return to their initial state. This concept is hard to visualize but, basically, if we imagine the electron wavefunction…
