Our paper was selected as the cover for this issue of the Journal of the Brazilian Chemical Society
This work, published by the Journal of the Brazilian Chemical Society, delves into the luminescent and magnetic properties of a […]
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
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
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
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