configuration interaction
Quick Summary
Configuration interaction (CI) is a method in quantum chemistry used to calculate the electronic states of molecules. It improves upon the basic molecular orbital (MO) theory by considering the interactions between different electronic configurations.
In MO theory, electrons are placed into molecular orbitals, but this often doesn't fully capture the complexity of electron behavior. CI accounts for electron correlation by mixing configurations that arise from exciting electrons to higher energy orbitals. This mixing allows for a more accurate description of the molecule's energy and properties, especially for systems where electron interactions are significant.12
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