For any particular molecular configuration, we can obtain a wave function to describe the state of the molecular configuration by solving the self-consistent field equation. However, this process does not guarantee an appropriate wave function (When the wave function can properly describe the molecular state, we say that the wave function is stable). Here, the proper wave function means no other wave function with lower energy. If there is a wave function with lower energy, it is unstable and needs to be recalculated until a stable wave function is obtained.
As mentioned above, the wave function determines all the properties of the particle system. Therefore, if you want to accurately describe the properties of the system, you must obtain an appropriate wave function for the particle system. This is the basis for theoretical research using quantum chemistry. Once the wave function becomes unstable, the conclusions obtained are no longer meaningful.
When faced with an unknown system, in order to obtain a stable electronic configuration, CD ComputaBio can use the following process to gradually obtain a stable wave function, and use the stable wave function as an initial guess to optimize the molecular configuration.
|Wavefunction Stability Testing Service
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CD ComputaBio' wavefunction stability testing service reduces the cost of later experiment. Wavefunction stability testing service is a personalized and customized innovative scientific research service. Before determining the corresponding analysis plan and price, each project needs to be evaluated. If you want to know more about service prices or technical details, please feel free to contact us.