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 […]
Plotting molecular electrostatic potential surfaces (MEPS) with ORCA
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.
Non-Interactive plotting using orca_plot
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.
How can Spin-Orbit-Coupling allow interactions between states with different multiplicities?
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 […]
Why is manganese(II) colored although the transition should be spin-forbidden?
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 […]
Dynamic versus static electronic correlation
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 […]
The spin 1/2
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, […]