The Strange, Pragmatic Birth of B3LYP
Research note
The story of a five-course lunch, three empirical parameters, a missing correlation functional, and a computational method that changed quantum chemistry.
Q²M³ Blog archive
Henrique C. S. Junior
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- Notekeeping (7)
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- Paper (1)
- Quantum Mechanics (4)
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Our paper was selected as the cover for this issue of the Journal of the Brazilian Chemical Society
Research note
Our Journal of the Brazilian Chemical Society paper on the luminescent and magnetic properties of lanthanide complexes was selected for the journal cover.
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Plotting molecular electrostatic potential surfaces (MEPS) with ORCA
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.
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Non-Interactive plotting using orca_plot
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.
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How can Spin-Orbit-Coupling allow interactions between states with different multiplicities?
Research note
How spin–orbit coupling connects states of different multiplicity and changes the selection rules used to understand molecular spectroscopy.
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Why is manganese(II) colored although the transition should be spin-forbidden?
Research note
Why high-spin manganese(II) compounds can show colour despite spin-forbidden transitions: electronic states, selection rules and their limits.
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Dynamic versus static electronic correlation
Research note
What distinguishes dynamic and static electronic correlation, and why this distinction matters when choosing a quantum-chemical method.
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The spin 1/2
Research note
A quantum-mechanical introduction to spin one-half and the two-state description of an electron.
