Dr. Eduard Matito

Quantum Chemistry


A Real Space Account of Electron Correlation

Posted on March 5, 2017 at 11:15 AM

Last year we published the first of series a three papers dealing with the separation of dynamic (weak) and nondynamic (strong) correlation. In that work, we put forward a global correlation indicator based on natural orbital occupancies. Now, with Eloy Ramos-Cordoba we have extended this approach to account for real-space weak and strong correlation. By multiplying the orbital contributions to these correlation indicators by the corresponding natural orbitals, we produce a three-dimensional pictures of dynamic and nondynamic correlation.

In the picture above we produce CASSCF pictures of dynamic and nondynamic correlation for the ortho-, meta-, and para-benzine singlet diradicals, which have two unpaired electrons. These unpaired electrons are easily located in the space using the real-space nondynamic correlation indicator suggested in this work.

This work has been published in J. Chem. Theory Comput.

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