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Obtaining an accurate wave function is a daunting task, especially for large and complex systems. The computational cost of wave function calculations increases rapidly with the size of the system, making it difficult to achieve converged results. Moreover, the choice of basis set, electron correlation treatment, and other methodological details can significantly impact the accuracy of the wave function. It also exposes users to significant risks, such
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to solve the electronic Schrödinger equation for a molecular system. Molecular Orbitals
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