Wavefunction Stability Testing Service

Wavefunction Stability

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.

Significance of calculating wave function stability

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.

Wavefunction Stability Testing Service 1

Overall solutions

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.  

  • First, assume that the molecule is a closed shell system (the premise is an even-numbered electronic system), and optimize the structure of the molecule to obtain a stable configuration.
  • With the above-mentioned stable configuration as the initial structure, the stability test is performed.
  • After we obtain the electronic configuration of the stable wave function, we can optimize the structure on the basis of the stable wave function in order to obtain more reliable calculation results.

Our services

Project name Wavefunction Stability Testing Service
Samples requirement Our wavefunction stability testing service requires you to provide specific requirements.
Cycle Decide according to your needs.
Deliverables We provide you with raw data and analysis service.
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 CD ComputaBio can offer you but not limited to:

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.

* It should be noted that our service is only used for research, not for clinical use.

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